4,5-Dihydro-5,5-dimethyl-3<i>H</i>-1,2,4-triazol-3-one 1-Oxide
Kettmann, V.; Svetlík, J.; Schantl, J. G.; Acta Crystallographica Section C 51 (1995) 1133–1135; doi:10.1107/S0108270194011947

data_2003551
_publ_section_title
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 4,5-Dihydro-5,5-dimethyl-3<i>H</i>-1,2,4-triazol-3-one 1-Oxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1133
_journal_page_last               1135
_journal_paper_doi               10.1107/S0108270194011947
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C4 H7 N3 O2'
_chemical_formula_sum            'C4 H7 N3 O2'
_chemical_formula_weight         129.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 94.39(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.003(5)
_cell_length_b                   8.301(6)
_cell_length_c                   11.432(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      5
_cell_volume                     568.0(8)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1467
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_meas      1.80(1)
_exptl_crystal_density_method    'flotation in bromoform/cyclohexane'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     128
_refine_ls_number_reflns         789
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' unit if F~o~<18 and 18/F~o~ if F~o~>=18'
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          789
_reflns_number_total             1336
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            ha1112.cif
_cod_data_source_block           ha1112a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003551