5-(Benzo[1,3]dioxol-5-yl)-7-(4-chlorophenyl)-3-methyl-1-phenyl-1,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>][1,4]diazepine
Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Insuasty, Braulio; Mosquera, Mónica; Acta Crystallographica Section E 59 (2003) o18–o20; doi:10.1107/S1600536802022092

data_2202049
_publ_section_title
5-(Benzo[1,3]dioxol-5-yl)-7-(4-chlorophenyl)-3-methyl-1-phenyl-1,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>][1,4]diazepine
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o18
_journal_page_last               o20
_journal_paper_doi               10.1107/S1600536802022092
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C26 H21 Cl N4 O2'
_chemical_formula_moiety         'C26 H21 Cl N4 O2'
_chemical_formula_sum            'C26 H21 Cl N4 O2'
_chemical_formula_weight         456.92
_chemical_melting_point          459
_chemical_name_systematic
;
5-(Benzo[1,3]dioxol-5-yl)-7-(4-chloro-phenyl)-3-methyl-1-phenyl-1,6,7,8-
tetrahydropyrazolo[3,4-b][1,4]diazepine
;
_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                 92.4370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3422(2)
_cell_length_b                   15.6889(3)
_cell_length_c                   24.1716(5)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.10
_cell_volume                     4297.36(14)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO--SMN '
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34725
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.4063P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                6221
_reflns_number_total             9748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6190.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4297.37(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202049
_cod_database_fobs_code          2202049