2-Methyl-4-oxo-3<i>H</i>,5<i>H</i>-6-imidazo[3,4-<i>b</i>][1,2,4]triazepinecarbonitrile: condensation product of a β-keto ester with 1,5-diamino-4-imidazolecarbonitrile under basic conditions
Booth, B. L.; Pritchard, R. G.; Freitas, A. P.; Proença, M. F. J. R. P.; Acta Crystallographica Section C 49 (1993) 1693–1694; doi:10.1107/S0108270193002896

data_2016898
_publ_section_title
;2-Methyl-4-oxo-3<i>H</i>,5<i>H</i>-6-imidazo[3,4-<i>b</i>][1,2,4]triazepinecarbonitrile:
 condensation product of a \b-keto ester with
 1,5-diamino-4-imidazolecarbonitrile under basic conditions
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1693
_journal_page_last               1694
_journal_paper_doi               10.1107/S0108270193002896
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H7 N5 O1'
_chemical_formula_sum            'C8 H7 N5 O'
_chemical_formula_weight         189.18
_chemical_name_systematic
;
2-Methyl-4-oxo-3H,5H-6-imidazo[3,4-b]-[1,2,4]triazepinecarbonitrile
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.314(4)
_cell_length_b                   10.274(3)
_cell_length_c                   14.422(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      14.5
_cell_volume                     1824.6(9)
_computing_cell_refinement       'Enraf-Nonius diffractometer control'
_computing_data_collection       'Enraf-Nonius diffractometer control'
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'TEXSAN ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
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_computing_structure_solution    'TEXSAN Mithril (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0929
_exptl_absorpt_correction_type   none?
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
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_refine_diff_density_min         0.21624
_refine_ls_extinction_coef       18E-7(2)
_refine_ls_extinction_method     'Zachariasen type 2 Gaussian isotropic'
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
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_reflns_number_total             1683
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1045.cif
_cod_data_source_block           al1045_structure_1_of_1
_cod_original_cell_volume        1824.0(10)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C8 H7 N5 O1'
_cod_database_code               2016898