# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_RKVTUE

_audit_update_record             
;
2013-12-23 # Formatted by publCIF

;
# publcif _publ_body_element loop end

_symmetry_space_group_name_hall  'P 2c -2ac'
_refine_ls_extinction_method     SADABS
_reflns_number_total             1726
_diffrn_reflns_number            8224
_diffrn_reflns_av_R_equivalents  0.0243
_exptl_crystal_density_diffrn    1.384
_diffrn_measurement_device_type  'Bruker SMARTCCD'
_cell_formula_units_Z            4
_cell_measurement_temperature    295
_cell_measurement_reflns_used    8224
_diffrn_radiation_type           'Mo K\a'
_chemical_name_systematic        
1-methoxy-4-((1E,3E)-4-(4-(trifluoromethyl)phenyl)buta-1,3-dien-1-yl)benzene
_chemical_formula_moiety         'C18 H15 F3 O'
_chemical_formula_sum            'C18 H15 F3 O'
_chemical_formula_iupac          'C18 H15 F3 O'
_chemical_formula_weight         304.31
_diffrn_radiation_wavelength     0.71073


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_Int_Tables_number      29
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,-y,z
4 1/2-x,y,1/2+z
_cell_length_a                   6.2444(6)
_cell_length_b                   7.3727(7)
_cell_length_c                   31.712(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1459.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6852(7) 0.3175(6) -0.02023(16)
H1 H 0.8226 0.3700 -0.0161
C2 C 0.5963(8) 0.3146(6) -0.06000(15)
H2 H 0.6733 0.3632 -0.0832
C3 C 0.3925(8) 0.2401(6) -0.06614(16)
C4 C 0.2816(8) 0.1705(6) -0.03266(15)
H4 H 0.1433 0.1201 -0.0369
C5 C 0.3690(8) 0.1732(6) 0.00692(16)
H5 H 0.2884 0.1262 0.0299
C6 C 0.5735(8) 0.2431(5) 0.01454(15)
C7 C 0.6655(8) 0.2265(6) 0.05706(15)
H7 H 0.5728 0.1798 0.0782
C8 C 0.8627(8) 0.2688(6) 0.06956(14)
H8 H 0.9539 0.3261 0.0496
C9 C 0.9480(8) 0.2349(6) 0.11066(15)
H9 H 0.8578 0.1762 0.1305
C10 C 1.1441(8) 0.2796(6) 0.12303(15)
H10 H 1.2350 0.3325 0.1024
C11 C 1.2345(7) 0.2557(5) 0.16528(15)
C12 C 1.1291(7) 0.1685(5) 0.19889(16)
H12 H 0.9941 0.1129 0.1941
C13 C 1.2161(7) 0.1625(5) 0.23779(16)
H13 H 1.1411 0.1027 0.2598
C14 C 1.4160(8) 0.2430(5) 0.24637(15)
C15 C 1.5253(7) 0.3288(5) 0.21344(14)
H15 H 1.6605 0.3841 0.2182
C16 C 1.4335(7) 0.3317(5) 0.17390(14)
H16 H 1.5097 0.3883 0.1515
C17 C 0.3009(9) 0.2304(7) -0.11057(18)
C18 C 1.6813(9) 0.3120(9) 0.29648(19)
H18A H 1.7913 0.2692 0.2768
H18B H 1.7230 0.2806 0.3254
H18C H 1.6667 0.4439 0.2940
F1 F 0.3090(11) 0.0692(7) -0.12629(16)
F2 F 0.0946(7) 0.2769(8) -0.11069(17)
F3 F 0.3874(10) 0.3458(10) -0.13593(15)
O1 O 1.4832(6) 0.2284(5) 0.28673(11)
#END

_database_code_depnum_ccdc_archive 'CCDC 987360'
