Methyl 2-methyl-7-oxo-1,2,4-triazolo[3,2-<i>b</i>]-1,3-thiazine-5-carboxylate
Özbey, Süheyla; Tozkoparan, Birsen; Acta Crystallographica Section E 58 (2002) o1193–o1194; doi:10.1107/S1600536802018056

data_2201423
_publ_section_title
;
 Methyl
 2-methyl-7-oxo-1,2,4-triazolo[3,2-<i>b</i>]-1,3-thiazine-5-carboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1193
_journal_page_last               o1194
_journal_paper_doi               10.1107/S1600536802018056
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C8 H7 N3 O3 S1'
_chemical_formula_moiety         'C8 H7 N3 O3 S1'
_chemical_formula_sum            'C8 H7 N3 O3 S'
_chemical_formula_weight         225.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.870(6)
_cell_angle_beta                 96.745(6)
_cell_angle_gamma                95.831(6)
_cell_formula_units_Z            2
_cell_length_a                   4.0299(3)
_cell_length_b                   10.2866(7)
_cell_length_c                   11.9615(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      9.41
_cell_volume                     471.42(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \q/2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2173
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.1626P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                1504
_reflns_number_total             1893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm6019.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8 H7 N3 O3 S1'
_cod_database_code               2201423
_cod_database_fobs_code          2201423