7-Chloro-11a-phenyl-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione
Tamazyan, Rafael; Ayvazyan, Armen; Martirosyan, Ashot; Harutyunyan, Gohar; Martirosyan, Vahan; Acta Crystallographica Section E 64 (2008) o587–; doi:10.1107/S160053680800408X

data_2217830
_publ_section_title
7-Chloro-11a-phenyl-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione
_journal_coeditor_code           SJ2462
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o587
_journal_paper_doi               10.1107/S160053680800408X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H15 Cl N2 O2'
_chemical_formula_moiety         'C18 H15 Cl N2 O2'
_chemical_formula_sum            'C18 H15 Cl N2 O2'
_chemical_formula_weight         326.77
_chemical_name_systematic
;
7-Chloro-11a-phenyl-2,3,5,10,11,11a-hexahydro-1H-
pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.90(3)
_cell_angle_beta                 71.35(3)
_cell_angle_gamma                88.27(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9749(18)
_cell_length_b                   9.2184(18)
_cell_length_c                   9.912(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      12.6
_cell_volume                     775.8(3)
_computing_cell_refinement       'LS  in CAD-4 (Enraf--Nonius, 1988)'
_computing_data_collection       'DATCOL in CAD-4 (Enraf--Nonius, 1988)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7347
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0496P)^2^+0.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                3148
_reflns_number_total             4514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2462.cif
_cod_data_source_block           I
_cod_database_code               2217830
_cod_database_fobs_code          2217830