Structural characterization of [1,4]diazepino[6,5-<i>b</i>]indoles by powder diffraction
Ryabova, Svetlana Yu.; Rastorgueva, Nina A.; Sonneveld, Eduard J.; Peschar, Rene; Schenk, Henk; Tafeenko, Viktor A.; Aslanov, Leonid A.; Chernyshev, Vladimir V.; Acta Crystallographica Section B 61 (2005) 192–199; doi:10.1107/S0108768105006075

data_2100236
_publ_section_title
;
 Structural characterization of [1,4]diazepino[6,5-<i>b</i>]indoles by
 powder diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              192
_journal_page_last               199
_journal_paper_doi               10.1107/S0108768105006075
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C17 H13 N3 O2'
_chemical_formula_weight         291.30
_chemical_melting_point          555.6(5)
_chemical_name_systematic
;
2-Oxo-1-phenyl-1,2,3,6-tetrahydro[1,4]diazepino[6,5-b]indole-
4-oxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.97(2)
_cell_length_b                   10.609(8)
_cell_length_c                   5.457(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1387.7(17)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_collection
'Johannson LS18 linescanner data collection program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'  MRIA, SHELXL93 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Chernyshev & Zlokazov, 1992)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Enraf-Nonius Guinier Johannson camera FR 552'
_diffrn_radiation_monochromator  quartz
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             608
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    21
_refine_ls_number_parameters     120
_refine_ls_number_restraints     95
_refine_ls_shift/su_max          .032
_refine_ls_shift/su_mean         .010
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ws5016.cif
_cod_data_source_block           1B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '282-283 C' was changed to '555.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '282-283 C' was changed to '555.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1387.0(17)
_cod_database_code               2100236