1,4-Dimethyl-2-phenyl-6,7-dihydro-1<i>H</i>-pyrazolo[4,3-<i>b</i>]pyridine-3,5(2<i>H</i>,4<i>H</i>)-dione
Weisser, Marc; Schollmeyer, Dieter; Laufer, Stefan; Acta Crystallographica Section E 67 (2011) o2586–; doi:10.1107/S1600536811036233

data_2231823
_publ_section_title
;
 1,4-Dimethyl-2-phenyl-6,7-dihydro-1<i>H</i>-pyrazolo[4,3-<i>b</i>]pyridine-3,5(2<i>H</i>,4<i>H</i>)-dione
;
_journal_coeditor_code           BT5636
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2586
_journal_paper_doi               10.1107/S1600536811036233
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C14 H15 N3 O2'
_chemical_formula_sum            'C14 H15 N3 O2'
_chemical_formula_weight         257.29
_chemical_name_systematic
;
1,4-Dimethyl-2-phenyl-6,7-dihydro-1<i>H</i>-pyrazolo[4,3-<i>b</i>]pyridine-
3,5(2<i>H</i>,4<i>H</i>)-dione
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.214(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9721(7)
_cell_length_b                   21.7653(19)
_cell_length_c                   7.3725(5)
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.78
_cell_volume                     1244.12(18)
_computing_cell_refinement       'X-AREA (Stoe, 2010)'
_computing_data_collection       'X-AREA (Stoe, 2010)'
_computing_data_reduction        'X-RED (Stoe, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4103
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1623
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.1582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0696
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                1541
_reflns_number_total             1623
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5636.cif
_cod_data_source_block           I
_cod_original_cell_volume        1244.12(17)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2231823
_cod_database_fobs_code          2231823