2,5-Bis(4-methylphenyl)-7-phenyl-6,7-dihydropyrazolo[1,5-<i>a</i>]pyrimidine-3,6-dicarbaldehyde: hydrogen-bonded sheets built from N—H···O and C—H···O hydrogen bonds
Low, John N.; Cobo, Justo; Trilleras, Jorge; Glidewell, Christopher; Acta Crystallographica Section E 62 (2006) o4930–o4932; doi:10.1107/S1600536806040177

data_2211105
_publ_section_title
;2,5-Bis(4-methylphenyl)-7-phenyl-6,7-dihydropyrazolo[1,5-<i>a</i>]pyrimidine-3,6-dicarbaldehyde:
 hydrogen-bonded sheets built from N---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           LH2198
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4930
_journal_page_last               o4932
_journal_paper_doi               10.1107/S1600536806040177
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H23 N3 O2'
_chemical_formula_moiety         'C28 H23 N3 O2'
_chemical_formula_sum            'C28 H23 N3 O2'
_chemical_formula_weight         433.49
_chemical_name_systematic
;
2,5-Bis(4-methylphenyl)-7-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-
3,6-dicarbaldehyde
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.723(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4688(3)
_cell_length_b                   22.3018(7)
_cell_length_c                   11.0754(4)
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.38
_cell_volume                     2267.63(13)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL & SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) & SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24100
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.5212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                3286
_reflns_number_total             5194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2198.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211105
_cod_database_fobs_code          2211105