8-Méthyl-1,3-diphényl-4,5,6,6a,7,8-hexahydrocyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>]benzodiazépin-7-one
Aatif, A.; Baouid, A.; Hasnaoui, H.; Benharref, A.; Pierrot, M.; Acta Crystallographica Section C 55 (1999) 1528–1530; doi:10.1107/S0108270199006897

data_2008915
_publ_section_title
8-M\'ethyl-1,3-diph\'enyl-4,5,6,6a,7,8-hexahydrocyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>]benzodiaz\'epin-7-one
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1528
_journal_page_last               1530
_journal_paper_doi               10.1107/S0108270199006897
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C26 H24 N4 O'
_chemical_formula_weight         408.5
_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_type_scat_source           'Waasmaier & Kirfel, 1995'
_cell_angle_alpha                115.234(2)
_cell_angle_beta                 107.660(3)
_cell_angle_gamma                95.643(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8118(4)
_cell_length_b                   11.6060(6)
_cell_length_c                   12.1748(7)
_cell_measurement_reflns_used    7400
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      1
_cell_volume                     1035.11(10)
_computing_data_collection       'Kappa CCD Reference Manual'
_computing_data_reduction        'MAXUS (Mackay et al., 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MAXUS
_computing_structure_refinement  MAXUS
_computing_structure_solution    MAXUS
_diffrn_measurement_device       'Kappa CCD area-detector'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7400
_diffrn_reflns_theta_max         25.41
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3211
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/esd_mean        0.015
_refine_ls_shift/su_max          0.040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                3211
_reflns_number_total             3807
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            gs1040.cif
_cod_data_source_block           crystala16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 31 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1035.1(2)
_cod_database_code               2008915