# Electronic Supplementary Material (ESI) for Medicinal Chemistry Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               MedChemComm
_journal_coden_cambridge         1476
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Allimuthu Dharmaraja'
'Tapan Dash'
'V. Badireenath Konkimalla'
'Harinath Chakrapani'
_publ_contact_author_email       harinath@iiserpune.ac.in
_publ_contact_author_name        'Harinath Chakrapani'

# Attachment '- ATD-4-OMePhNQEp.cif'

#######################################################################
#
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# CCDC
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# CSD entries are Copyright 2011 Cambridge Crystallographic Data Centre. They
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# copyright of third parties, including the originator, and you should check
# with the originator concerning the permitted uses of the information
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#
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data_ATD-4-OMePhNQEp
_database_code_depnum_ccdc_archive 'CCDC 844323'
#TrackingRef '- ATD-4-OMePhNQEp.cif'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   13.1784(10)
_cell_length_b                   13.4880(10)
_cell_length_c                   7.4749(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.706(2)
_cell_angle_gamma                90.00
_cell_volume                     1327.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O4 O 1.30904(8) 0.72316(9) 0.11132(16)
O3 O 0.84663(8) 0.69970(9) -0.00879(13)
O1 O 0.75152(9) 0.59471(10) 0.63795(14)
O2 O 0.89189(7) 0.51071(7) 0.29178(13)
C17 C 1.33908(14) 0.82403(15) 0.1225(3)
H11 H 1.2993 0.8622 0.0365
H10 H 1.4097 0.8295 0.0977
H12 H 1.3286 0.8486 0.2407
C14 C 1.21070(10) 0.70115(11) 0.14982(18)
C13 C 1.14147(11) 0.77034(11) 0.20222(18)
H7 H 1.1601 0.8366 0.2148
C12 C 1.04414(11) 0.74049(11) 0.23594(18)
H6 H 0.9973 0.7871 0.2722
C11 C 1.01508(10) 0.64267(10) 0.21675(16)
C2 C 0.90886(10) 0.61313(10) 0.24848(17)
C3 C 0.87854(11) 0.58342(11) 0.42912(18)
H1 H 0.9314 0.5864 0.5257
C4 C 0.77188(12) 0.59478(11) 0.48196(19)
C10 C 0.69297(11) 0.60403(11) 0.33536(18)
C5 C 0.59138(12) 0.58904(13) 0.3704(2)
H5 H 0.5734 0.5718 0.4851
C6 C 0.51785(13) 0.59969(15) 0.2363(3)
H4 H 0.4501 0.5886 0.2600
C15 C 1.18333(11) 0.60311(11) 0.1324(2)
H8 H 1.2307 0.5565 0.0985
C16 C 1.08575(11) 0.57379(11) 0.16530(18)
H9 H 1.0674 0.5075 0.1528
C1 C 0.82584(10) 0.65291(10) 0.12220(17)
C9 C 0.71891(10) 0.63152(10) 0.16297(17)
C8 C 0.64346(12) 0.64320(13) 0.0293(2)
H2 H 0.6602 0.6621 -0.0853
C7 C 0.54338(13) 0.62674(15) 0.0669(2)
H3 H 0.4927 0.6340 -0.0231

#END


data_JugloneEpoxide
_database_code_depnum_ccdc_archive 'CCDC 849734'
#TrackingRef '- JugloneEpoxide.cif'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   6.327(2)
_cell_length_b                   11.341(3)
_cell_length_c                   22.813(7)
_cell_angle_alpha                75.717(7)
_cell_angle_beta                 83.819(7)
_cell_angle_gamma                89.985(7)
_cell_volume                     1576.53
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.9258(12) 0.8230(6) 0.1394(4)
C2 C 0.9286(11) 0.7745(6) 0.0848(3)
H2 H 1.0074 0.7001 0.0848
C3 C 0.7464(11) 0.7961(6) 0.0493(3)
H3 H 0.7144 0.7347 0.0277
C4 C 0.5679(12) 0.8676(6) 0.0671(3)
C5 C 0.4335(11) 1.0174(6) 0.1246(3)
C6 C 0.4601(12) 1.0829(6) 0.1686(3)
H6 H 0.3633 1.1416 0.1747
C7 C 0.6268(12) 1.0599(6) 0.2020(3)
H7 H 0.6383 1.0999 0.2325
C8 C 0.7831(11) 0.9769(6) 0.1915(3)
H8 H 0.8984 0.9643 0.2141
C9 C 0.7647(11) 0.9151(6) 0.1480(3)
C10 C 0.5906(10) 0.9350(5) 0.1135(3)
O1 O 1.0493(10) 0.7857(5) 0.1767(3)
O2 O 0.9383(7) 0.8650(4) 0.0288(2)
O3 O 0.4049(8) 0.8711(5) 0.0411(2)
O4 O 0.2666(8) 1.0406(5) 0.0937(3)
H4 H 0.2655 0.9957 0.0706
C11 C 0.0757(11) 0.4632(7) 0.3592(3)
C12 C 0.0766(11) 0.3583(6) 0.4146(3)
H12 H -0.0027 0.2840 0.4148
C13 C 0.2535(11) 0.3450(6) 0.4497(3)
H13 H 0.2830 0.2621 0.4719
C14 C 0.4353(10) 0.4328(6) 0.4332(3)
C15 C 0.5671(11) 0.6414(6) 0.3763(3)
C16 C 0.5390(13) 0.7475(7) 0.3296(4)
H16 H 0.6415 0.8099 0.3215
C17 C 0.3739(12) 0.7631(6) 0.2964(4)
H17 H 0.3628 0.8346 0.2666
C18 C 0.2192(12) 0.6704(7) 0.3074(4)
H18 H 0.1029 0.6804 0.2851
C19 C 0.2383(10) 0.5625(6) 0.3517(3)
C20 C 0.4089(10) 0.5473(6) 0.3870(3)
O5 O -0.0484(9) 0.4638(5) 0.3225(3)
O6 O 0.0623(7) 0.3961(4) 0.4705(2)
O7 O 0.5933(7) 0.4141(4) 0.4588(2)
O8 O 0.7349(8) 0.6320(4) 0.4075(2)
H8A H 0.7696 0.6994 0.4108
C21 C 0.0775(12) -0.0404(6) 0.3597(3)
C22 C 0.0696(11) -0.1430(6) 0.4146(3)
H22 H -0.0119 -0.2165 0.4147
C23 C 0.2516(12) -0.1578(7) 0.4519(3)
H23 H 0.2831 -0.2402 0.4744
C24 C 0.4299(12) -0.0656(6) 0.4329(3)
C25 C 0.5660(11) 0.1410(7) 0.3752(3)
C26 C 0.5478(11) 0.2508(6) 0.3316(3)
H26 H 0.6483 0.3138 0.3251
C27 C 0.3744(13) 0.2616(7) 0.2987(3)
H27 H 0.3600 0.3334 0.2693
C28 C 0.2193(11) 0.1685(6) 0.3079(3)
H28 H 0.1066 0.1784 0.2843
C29 C 0.2345(11) 0.0620(6) 0.3523(3)
C30 C 0.4100(11) 0.0460(6) 0.3868(3)
O9 O -0.0481(9) -0.0385(5) 0.3227(3)
O10 O 0.0598(7) -0.1061(4) 0.4705(2)
O11 O 0.5951(9) -0.0875(4) 0.4587(2)
O12 O 0.7351(8) 0.1327(4) 0.4064(3)
H12A H 0.7365 0.0645 0.4293
C31 C 0.9194(12) 0.3196(6) 0.1408(3)
C32 C 0.9255(11) 0.2715(6) 0.0865(3)
H32 H 1.0078 0.1983 0.0864
C33 C 0.7479(10) 0.2927(6) 0.0496(3)
H33 H 0.7184 0.2325 0.0270
C34 C 0.5663(10) 0.3668(6) 0.0675(3)
C35 C 0.4346(11) 0.5161(6) 0.1247(3)
C36 C 0.4534(12) 0.5773(7) 0.1696(4)
H36 H 0.3479 0.6299 0.1779
C37 C 0.6283(12) 0.5608(7) 0.2022(4)
H37 H 0.6433 0.6055 0.2307
C38 C 0.7798(12) 0.4786(6) 0.1925(3)
H38 H 0.8944 0.4657 0.2155
C39 C 0.7617(11) 0.4142(6) 0.1481(3)
C40 C 0.5908(11) 0.4332(6) 0.1132(3)
O13 O 1.0466(9) 0.2852(5) 0.1782(2)
O14 O 0.9402(7) 0.3668(4) 0.0301(2)
O15 O 0.4067(8) 0.3734(4) 0.0409(2)
O16 O 0.2650(8) 0.5392(5) 0.0927(2)
H16A H 0.2519 0.4861 0.0745

#END