# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_BA-S6
_database_code_depnum_ccdc_archive 'CCDC 1523392'
_audit_update_record             
;
2016-12-19 deposited with the CCDC.
2017-06-01 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 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+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                   21.213(12)
_cell_length_b                   5.415(3)
_cell_length_c                   23.066(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.851(9)
_cell_angle_gamma                90.0000
_cell_volume                     2535.79
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.10981(2) 1.05408(9) 0.148825(19)
O1 O 0.21210(7) 1.0024(3) 0.45221(6)
O2 O 0.25610(7) 0.6436(3) 0.43381(6)
C1 C 0.14706(9) 0.9813(4) 0.22538(8)
C2 C 0.13531(9) 1.1480(4) 0.26822(8)
C3 C 0.16173(10) 1.1058(4) 0.32947(8)
C4 C 0.20034(9) 0.8962(3) 0.35013(8)
C5 C 0.21265(9) 0.7322(3) 0.30800(8)
C6 C 0.18686(9) 0.7744(4) 0.24599(8)
C7 C 0.12944(9) 0.7960(4) 0.10719(8)
C8 C 0.08828(9) 0.8204(4) 0.04097(8)
C9 C 0.10039(9) 0.6079(4) 0.00195(8)
C10 C 0.05457(9) 0.6162(4) -0.06308(8)
C11 C 0.06742(10) 0.4099(4) -0.10258(8)
C12 C 0.02320(11) 0.4183(4) -0.16790(9)
C13 C 0.22552(9) 0.8391(4) 0.41578(8)
H1 H 0.224(2) 0.940(10) 0.494(2)
H2 H 0.10897 1.29033 0.25472
H3 H 0.15368 1.21981 0.35781
H5 H 0.23894 0.58993 0.32177
H6 H 0.19627 0.66298 0.21777
H7A H 0.17694 0.79739 0.11016
H7B H 0.11916 0.63844 0.12424
H8A H 0.04101 0.82442 0.03884
H8B H 0.09915 0.97849 0.02454
H9A H 0.09395 0.4493 0.02082
H9B H 0.14667 0.61426 0.00085
H10A H 0.00834 0.60551 -0.06197
H10B H 0.06015 0.77678 -0.0815
H11A H 0.06097 0.24952 -0.08448
H11B H 0.11397 0.41845 -0.1028
H12A H -0.02279 0.39513 -0.16845
H12B H 0.03599 0.28656 -0.19135
H12C H 0.02802 0.57876 -0.18582

#END
_chemical_name_systematic        '4-hexylsulfanylbenzoic acid'
_chemical_name_common            '4-hexylthiobenzoic acid'
_exptl_crystal_colour            colorless
_chemical_formula_sum            'C13 H18 O2 S'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
