6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
Topno, Nishith Saurav; Kumaravel, Kandhasamy; Kannan, M.; Vasuki, Gnanasambandam; Krishna, R.; Acta Crystallographica Section E 67 (2011) o956–; doi:10.1107/S1600536811009354

data_2229768
_publ_section_title
;
 6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole-5-carbonitrile
;
_journal_coeditor_code           NG5120
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o956
_journal_paper_doi               10.1107/S1600536811009354
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H14 N4 O'
_chemical_formula_moiety         'C15 H14 N4 O'
_chemical_formula_sum            'C15 H14 N4 O'
_chemical_formula_weight         266.3
_chemical_name_systematic
;
6-Amino-3,4-dimethyl-4-phenyl-2<i>H</i>,4<i>H</i>-pyrano[2,3-<i>c</i>]pyrazole-
5-carbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.213(5)
_cell_angle_beta                 102.740(5)
_cell_angle_gamma                97.767(5)
_cell_formula_units_Z            2
_cell_length_a                   6.682(5)
_cell_length_b                   9.347(5)
_cell_length_c                   11.078(5)
_cell_measurement_reflns_used    4350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      1.92
_cell_volume                     655.6(7)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII Kappa CCD-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18424
_diffrn_reflns_theta_full        33.25
_diffrn_reflns_theta_max         33.25
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.1309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                3169
_reflns_number_total             4996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5120.cif
_cod_data_source_block           I
_cod_database_code               2229768
_cod_database_fobs_code          2229768