Ethyl 7-oxo-3-(4-tolyl)-4,5,6,6a,7,8-hexahydro-3<i>H</i>-cyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate and ethyl 3-(4-chlorophenyl)-8-methyl-7-oxo-4,5,6,6a,7,8-hexahydro-3<i>H</i>-cyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate
Aatif, A.; Baouid, A.; Hasnaoui, A.; Benharref, A.; Alilou, E. H.; Pierrot, M.; Acta Crystallographica Section C 55 (1999) IUC9900010–; doi:10.1107/S0108270199099849

data_2008179
_publ_section_title
;Ethyl
 7-oxo-3-(4-tolyl)-4,5,6,6a,7,8-hexahydro-3<i>H</i>-cyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate
 and ethyl
 3-(4-chlorophenyl)-8-methyl-7-oxo-4,5,6,6a,7,8-hexahydro-3<i>H</i>-cyclopenta[<i>b</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900010
_journal_paper_doi               10.1107/S0108270199099849
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C23 H24 N4 O3'
_chemical_formula_weight         404.47
_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_type_scat_source           'Waasmaier & Kirfel (1995)'
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 100.9780(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5570(10)
_cell_length_b                   16.1400(10)
_cell_length_c                   13.6880(10)
_cell_measurement_reflns_used    10664
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2072.7(3)
_computing_data_collection       'KappaCCD  (Nonius, 1998)'
_computing_data_reduction        'maXus (Mackay et al., 1998)'
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\y scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4169
_diffrn_reflns_theta_max         25.45
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.506
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3255
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_mean        0.0005
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Counting statistics'
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          3255
_reflns_number_total             4035
_reflns_observed_criterion       refl_observed_if_I_>_1.5_\s(I)
_cod_data_source_file            qa0067.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 30 times.

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 'Monoclinic' changed to 'monoclinic'
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        2072.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008179