2-Dipropylamino-6-methyl-5-(4-methylphenyl)-3,8-diphenyl-5,8-dihydropyrazolo[4',3':5,6]pyrano[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
Ren, Qing-Yun; He, Hong-Wu; Acta Crystallographica Section E 63 (2007) o1921–o1923; doi:10.1107/S1600536807011804

data_2212838
_publ_section_title
2-Dipropylamino-6-methyl-5-(4-methylphenyl)-3,8-diphenyl-5,8-dihydropyrazolo[4',3':5,6]pyrano[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           CV2208
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1921
_journal_page_last               o1923
_journal_paper_doi               10.1107/S1600536807011804
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C34 H35 N5 O2'
_chemical_formula_moiety         'C34 H35 N5 O2'
_chemical_formula_sum            'C34 H35 N5 O2'
_chemical_formula_weight         545.67
_chemical_name_systematic
;
2-Dipropylamino-6-methyl-5-(4-methylphenyl)-3,8-diphenyl-5,8-
dihydropyrazolo[4',3':5,6]pyrano[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
;
_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
_cell_angle_alpha                111.213(2)
_cell_angle_beta                 98.877(2)
_cell_angle_gamma                108.884(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9705(8)
_cell_length_b                   13.5961(12)
_cell_length_c                   14.3869(12)
_cell_measurement_reflns_used    1636
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      3.15
_cell_volume                     1472.6(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8509
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0723P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                2947
_reflns_number_total             5128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2208.cif
_cod_data_source_block           I
_cod_original_cell_volume        1472.6(3)
_cod_database_code               2212838
_cod_database_fobs_code          2212838