3-(5-Ethyl-2-methyl-4-nitro-2<i>H</i>-pyrazole-3-carbonyl)oxazolidin-2-one
Cheng-Xia Tan; Jian-Ming Gu; De-Long Shen; Jian-Quan Weng; De-Fang Fan; Acta Crystallographica Section E 60 (2004) o1084–o1085; doi:10.1107/S1600536804012280

data_2203819
_publ_section_title
;
 3-(5-Ethyl-2-methyl-4-nitro-2<i>H</i>-pyrazole-3-carbonyl)oxazolidin-2-one
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1084
_journal_page_last               o1085
_journal_paper_doi               10.1107/S1600536804012280
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H12 N4 O5'
_chemical_formula_moiety         'C10 H12 N4 O5'
_chemical_formula_sum            'C10 H12 N4 O5'
_chemical_formula_weight         268.23
_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'
_cell_angle_alpha                90
_cell_angle_beta                 104.893(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2175(3)
_cell_length_b                   5.29700(10)
_cell_length_c                   15.8185(3)
_cell_measurement_reflns_used    9126
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1232.25(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku and Rigaku/MSC, 2000-2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1541
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0074Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.193
_reflns_number_gt                1541
_reflns_number_total             2703
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk6169.cif
_cod_data_source_block           I
_cod_original_cell_volume        1232.25(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203819
_cod_database_fobs_code          2203819