Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1<i>H</i>-tetrazole
Slyvka, Yurii; Goreshnik, Evgeny; Pokhodylo, Nazariy; Mys`kiv, Marian; Acta Crystallographica Section E 75 (2019) 1331–1335; doi:10.1107/S2056989019011459

data_2243064
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and computational studies
 of
 5-[(prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1<i>H</i>-tetrazole
;
_journal_coeditor_code           HB7842
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1331
_journal_page_last               1335
_journal_paper_doi               10.1107/S2056989019011459
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C11 H9 F3 N4 S'
_chemical_formula_moiety         'C11 H9 F3 N4 S'
_chemical_formula_sum            'C11 H9 F3 N4 S'
_chemical_formula_weight         286.28
_chemical_name_systematic
5-[(Prop-2-en-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]-1<i>H</i>-tetrazole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6595(3)
_cell_length_b                   20.9841(7)
_cell_length_c                   7.8641(3)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.3700
_cell_measurement_theta_min      3.8470
_cell_volume                     1263.98(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.6426
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28170
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.924
_diffrn_reflns_theta_min         2.766
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1094 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3094
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.4395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2730
_reflns_number_total             3094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7842sup1.cif
_cod_data_source_block           I
_cod_database_code               2243064
_cod_database_fobs_code          2243064
_shelx_hkl_checksum              23004
_shelx_res_checksum              20253