6-Nitro-1,3-benzoxazole-2(3<i>H</i>)-thione
Jebbari, Said; Abdellatif, El Kihel; Ahbala, Mustapha; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 4 (2019) x191119–; doi:10.1107/S2414314619011192

data_1552239
_publ_section_title
;
 6-Nitro-1,3-benzoxazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           HB4314
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x191119
_journal_paper_doi               10.1107/S2414314619011192
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C7 H4 N2 O3 S'
_chemical_formula_moiety         'C7 H4 N2 O3 S'
_chemical_formula_sum            'C7 H4 N2 O3 S'
_chemical_formula_weight         196.18
_chemical_name_systematic
;
6-Nitro-1,3-benzoxazole-2(3<i>H</i>)-thione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.45(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.576(4)
_cell_length_b                   15.755(13)
_cell_length_c                   11.134(9)
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.866
_cell_measurement_theta_min      2.586
_cell_volume                     789.4(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
WinGX and ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON100 CMOS area-detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Super DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_source         'INCOATEC I\mS micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17038
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.866
_diffrn_reflns_theta_min         2.586
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0401
_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^+0.3797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                1538
_reflns_number_total             1870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4314sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        789.3(11)
_cod_database_code               1552239
_cod_database_fobs_code          1552239
_shelx_hkl_checksum              24137
_shelx_res_checksum              51047