Crystal structure analysis of the biologically active drug molecule riluzole and riluzolium chloride
Mondal, Pradip Kumar; T, Athulbabu; Rao, Varun; Chopra, Deepak; Acta Crystallographica Section E Crystallographic Communications 75 (2019) 1084–; doi:10.1107/S2056989019009022

data_2021695
_publ_section_title
;
 Crystal structure analysis of the biologically active drug molecule
 riluzole and riluzolium chloride
;
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1084
_journal_paper_doi               10.1107/S2056989019009022
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C8 H5 F3 N2 O S'
_chemical_formula_moiety         'C8 H5 F3 N2 O S'
_chemical_formula_sum            'C8 H5 F3 N2 O S'
_chemical_formula_weight         234.20
_chemical_name_systematic
;
6-(Trifluoromethoxy)-1,3-benzothiazol-2-amine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                78.449(9)
_cell_angle_beta                 84.378(8)
_cell_angle_gamma                89.318(9)
_cell_formula_units_Z            8
_cell_length_a                   8.0824(19)
_cell_length_b                   11.788(3)
_cell_length_c                   19.745(5)
_cell_measurement_reflns_used    7465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.84
_cell_volume                     1834.2(8)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.116
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       Plates
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.7369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                4593
_reflns_number_total             6730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2017sup1.cif
_cod_data_source_block           RZ
_cod_database_code               2021695
_cod_database_fobs_code          2021695
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              90459
_shelx_res_checksum              64972