# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t239
_database_code_depnum_ccdc_archive 'CCDC 1442715'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   16.0117(9)
_cell_length_b                   9.6657(9)
_cell_length_c                   17.4382(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.948(7)
_cell_angle_gamma                90.00
_cell_volume                     2640.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.04261(10) 0.05070(14) 0.06157(9)
O2 O 0.15456(9) 0.55838(12) 0.30973(7)
O3 O 0.16247(8) 0.38457(11) 0.39918(6)
O4 O 0.16516(10) -0.11685(14) 0.25818(9)
O5 O 0.07395(10) -0.27584(14) 0.19739(8)
H5O H 0.1054(16) -0.328(2) 0.2366(14)
N1 N 0.01643(11) 0.15636(16) 0.09255(9)
N2 N 0.13381(11) 0.33477(15) 0.27400(8)
C1 C 0.07314(12) 0.09562(18) 0.14699(10)
C2 C 0.05515(13) -0.04738(18) 0.15356(11)
C3 C -0.01702(15) -0.0668(2) 0.09923(13)
H3 H -0.0459 -0.1529 0.0891
C4 C 0.14488(12) 0.17755(19) 0.19373(10)
H4 H 0.2014 0.1469 0.1839
C5 C 0.13567(13) 0.33700(19) 0.19013(10)
H5A H 0.1857 0.3856 0.1779
H5B H 0.0819 0.3698 0.1561
C6 C 0.14505(13) 0.18463(18) 0.28288(10)
H6B H 0.0963 0.1365 0.2980
H6A H 0.1998 0.1568 0.3170
C7 C 0.15102(11) 0.43564(17) 0.32668(10)
C8 C 0.16525(12) 0.47405(17) 0.46816(10)
C9 C 0.0888(2) 0.5688(3) 0.45445(14)
H9C H 0.0365 0.5136 0.4408
H9B H 0.0920 0.6324 0.4114
H9A H 0.0883 0.6219 0.5022
C10 C 0.24952(18) 0.5507(3) 0.48448(14)
H10C H 0.2574 0.5963 0.5357
H10B H 0.2495 0.6203 0.4436
H10A H 0.2962 0.4850 0.4847
C11 C 0.16046(14) 0.37203(19) 0.53249(10)
H11C H 0.1577 0.4222 0.5807
H11B H 0.2113 0.3129 0.5415
H11A H 0.1093 0.3147 0.5170
C12 C 0.10424(13) -0.14845(19) 0.20830(11)

#END
_chemical_name_systematic        Boc-6A-CO2H
_chemical_name_common            Boc-azetidine-3,4-CO2H-isoxazole
_exptl_crystal_colour            colorless
_chemical_melting_point          428
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tolm242
_database_code_depnum_ccdc_archive 'CCDC 1442716'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   8.7120(4)
_cell_length_b                   11.1379(7)
_cell_length_c                   15.7491(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1528.19
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.5811(2) 0.82169(12) 0.45969(8)
O2 O 0.33748(19) 0.46536(13) 0.46712(9)
O3 O 0.13675(13) 0.77971(13) 0.28759(7)
O4 O 0.22338(13) 0.81361(11) 0.15324(6)
N1 N 0.35953(13) 0.70121(13) 0.23982(7)
N2 N 0.5240(2) 0.79072(14) 0.37722(9)
C1 C 0.46795(18) 0.67640(18) 0.17088(10)
H1B H 0.5180 0.7494 0.1518
H1A H 0.4170 0.6387 0.1231
C2 C 0.5813(2) 0.5919(2) 0.21190(12)
H2B H 0.6654 0.6359 0.2376
H2A H 0.6225 0.5358 0.1707
C3 C 0.4876(2) 0.52721(16) 0.27870(11)
H3B H 0.5530 0.4949 0.3230
H3A H 0.4285 0.4623 0.2538
C4 C 0.38272(16) 0.62516(14) 0.31333(9)
H4 H 0.2846 0.5899 0.3307
C5 C 0.45439(17) 0.68914(13) 0.38749(9)
C6 C 0.46037(17) 0.64974(13) 0.47360(9)
C7 C 0.5403(2) 0.73691(16) 0.51361(11)
H7 H 0.5635 0.7371 0.5713
C8 C 0.39488(19) 0.54112(16) 0.51106(10)
C9 C 0.4002(3) 0.5289(2) 0.60615(12)
H9C H 0.3616 0.4514 0.6222
H9B H 0.3381 0.5903 0.6316
H9A H 0.5043 0.5371 0.6253
C10 C 0.23070(16) 0.76625(15) 0.23140(9)
C11 C 0.0871(2) 0.87724(18) 0.12179(11)
C12 C 0.1324(4) 0.9039(3) 0.03105(13)
H12C H 0.2270 0.9480 0.0305
H12B H 0.0534 0.9506 0.0044
H12A H 0.1455 0.8298 0.0007
C13 C 0.0664(3) 0.99265(19) 0.16889(14)
H13C H -0.0219 1.0341 0.1472
H13B H 0.1559 1.0419 0.1615
H13A H 0.0520 0.9761 0.2282
C14 C -0.0513(3) 0.7977(3) 0.1285(3)
H14C H -0.1332 0.8306 0.0950
H14B H -0.0830 0.7927 0.1868
H14A H -0.0262 0.7189 0.1080

#END
_chemical_name_systematic        Boc-4A-COMe
_chemical_name_common            Boc-Pyrolid-3,4-COMe-isoxazole
_exptl_crystal_colour            colorless
_chemical_melting_point          413
