Some 1,3-Dipolar Adducts from Benzodiazepine. I. Condensation of Nitrilimines with 2-Methyl-4-phenyl-1,5-benzodiazepines
Essaber, Mohamed; Baouid, Abdesselam; Hasnaoui, Aïssa; Giorgi, Michel; Pierrot, Marcel; Acta Crystallographica Section C 54 (1998) 519–521; doi:10.1107/S0108270197016491

data_2007149
_publ_section_title
;
 Some 1,3-Dipolar Adducts from Benzodiazepine. I. Condensation of
 Nitrilimines with 2-Methyl-4-phenyl-1,5-benzodiazepines
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              519
_journal_page_last               521
_journal_paper_doi               10.1107/S0108270197016491
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C27 H25 Cl N4 O2'
_chemical_formula_weight         472.98
_chemical_name_systematic        ' ?'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90.0(2)
_cell_angle_beta                 102.7(3)
_cell_angle_gamma                90.0(3)
_cell_formula_units_Z            4
_cell_length_a                   12.9850(10)
_cell_length_b                   14.036(2)
_cell_length_c                   13.314(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16
_cell_measurement_theta_min      11
_cell_volume                     2367(3)
_computing_cell_refinement       CAD-4_system
_computing_data_collection       CAD-4_system_(Enraf-Nonius,_1989)
_computing_data_reduction        BEGIN_in_SDP_(Frenz_et_al.,_1985)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_in_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_in_SDP
_computing_structure_solution    MULTAN_(Main_et_al.,_1980)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5058
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.301
_refine_ls_extinction_coef       0.48E-06
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.877
_refine_ls_hydrogen_treatment    H_atoms_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.194
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0025Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .065
_reflns_number_observed          2659
_reflns_number_total             4847
_reflns_observed_criterion       >2.5\s(I)
_cod_data_source_file            cf1173.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0025Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0025Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2368(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27 H25 Cl1 N4 O2'
_cod_database_code               2007149
_cod_database_fobs_code          2007149