Crystal structure of (<i>S</i>)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
Shishkina, Svitlana V.; Kucher, Olexandr V.; Kolodiazhnaya, Anastasiya O.; Smolii, Oleg B.; Tolmachev, Andrey A.; Acta Crystallographica Section E 70 (2014) o946–; doi:10.1107/S1600536814016547

data_2239846
_publ_section_title
;
 Crystal structure of
 (<i>S</i>)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
;
_journal_coeditor_code           LH5717
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o946
_journal_paper_doi               10.1107/S1600536814016547
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C9 H6 F3 N O S'
_chemical_formula_moiety         'C9 H6 F3 N O S'
_chemical_formula_sum            'C9 H6 F3 N O S'
_chemical_formula_weight         233.21
_chemical_name_systematic
;
(<i>S</i>)-1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoroethanol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.411(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2116(9)
_cell_length_b                   5.5052(4)
_cell_length_c                   10.2279(8)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      3.5
_cell_volume                     494.91(8)
_computing_cell_refinement
;
CrysAlis CCD (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis CCD (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4650
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.202
_refine_ls_abs_structure_details 'Flack (1983), 1199 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                2293
_reflns_number_total             2768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5717sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        494.91(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239846
_cod_database_fobs_code          2239846