Anhydrous Form of Carnidazole, C~8~H~12~N~4~O~3~S
Bernardinelli, G.; Berclaz, T.; Geoffroy, M.; Rajalakshmi, N.; Acta Crystallographica Section C 51 (1995) 1390–1392; doi:10.1107/S0108270195000217

data_2003719
_publ_contact_author
;
     Dr G\'erald Bernardinelli
     Laboratoire de Cristallographie
     Universit\'e de Gen\`eve
     24, quai E. Ansermet
     CH - 1211 Gen\`eve 4
     Switzerland
;
_publ_section_title
;
 Anhydrous Form of Carnidazole, C~8~H~12~N~4~O~3~S
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1390
_journal_page_last               1392
_journal_paper_doi               10.1107/S0108270195000217
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H12 N4 O3 S'
_chemical_formula_sum            'C8 H12 N4 O3 S'
_chemical_formula_weight         244.3
_chemical_melting_point          423
_chemical_name_common            Carnidazole
_chemical_name_systematic
' O-Methyl[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]thiocarbamate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 109.47(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.304(1)
_cell_length_b                   15.437(3)
_cell_length_c                   10.650(4)
_cell_measurement_reflns_used    293
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      8.5
_cell_volume                     1132.1(5)
_computing_cell_refinement
;
Xtal LATCON (Hall, Flack & Stewart, 1992)
;
_computing_data_collection       'Philips PW1100 software'
_computing_data_reduction        'Xtal REFCAL STARTX SORTRF'
_computing_molecular_graphics    'Xtal ORTEP'
_computing_publication_material  'Xtal CIFIO'
_computing_structure_refinement  'Xtal CRYLSQ'
_computing_structure_solution
;
Xtal LATCON (Hall, Flack & Stewart, 1992)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7093
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .153
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1592
_diffrn_reflns_theta_max         21.99
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .285
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   'Analytical Integration'
_exptl_absorpt_process_details
; Analytical integration, xtal_lsabs program,
  (Blanc & Schwarzenbach, 1991)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         .512
_refine_diff_density_min         -.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.06
_refine_ls_goodness_of_fit_obs   2.00
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .138
_refine_ls_R_factor_obs          .067
_refine_ls_shift/esd_max         .084
_refine_ls_shift/esd_mean        .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_obs         .032
_reflns_number_observed          838
_reflns_number_total             1395
_reflns_observed_criterion       'observed if F > 4.0 sigma(F)'
_cod_data_source_file            pa1156.cif
_cod_data_source_block           CLAZ
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003719