Racemic 1,2,4-Trimethylurazole
Meyers, C. Y.; Lutfi, H. G.; Hou, Y.; Robinson, P. D.; Acta Crystallographica Section C 53 (1997) 98–100; doi:10.1107/S0108270196011894

data_2005861
_publ_section_title
;
 Racemic 1,2,4-Trimethylurazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              98
_journal_page_last               100
_journal_paper_doi               10.1107/S0108270196011894
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C5 H9 N3 O2'
_chemical_formula_weight         143.15
_chemical_name_systematic
;
1,2,4-trimethyl-1,2,4-triazolidine-3,5-dione
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.228(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.6532(15)
_cell_length_b                   7.769(2)
_cell_length_c                   12.177(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      19.56
_cell_volume                     716.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) TEXSAN'
_computing_publication_material  'FINISH TEXSAN; PLATON (Spek, 1990)'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w/2\q (rate 6\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1470
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3268(6)
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             304.0
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'noref (riding, C-H 0.95 \%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         723
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          723
_reflns_number_total             1364
_reflns_observed_criterion       '[I > 1.8\s(I)]'
_cod_data_source_file            fg1225.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005861