<i>cis</i>-6-Phenyl-4b<i>H</i>,6<i>H</i>,11<i>H</i>,13<i>H</i>-isoindolo[1,2-<i>c</i>]benz[2,4]oxazepin-13-one
Lokaj, Jan; Kettmann, Viktor; Marchalin, Stefan; Sikoraiova, Jana; Acta Crystallographica Section C 57 (2001) 735–736; doi:10.1107/S0108270101003870

data_2012025
_publ_section_title
<i>cis</i>-6-Phenyl-4b<i>H</i>,6<i>H</i>,11<i>H</i>,13<i>H</i>-isoindolo[1,2-<i>c</i>]benz[2,4]oxazepin-13-one
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              735
_journal_page_last               736
_journal_paper_doi               10.1107/S0108270101003870
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C22 H17 N O2'
_chemical_formula_sum            'C22 H17 N O2'
_chemical_formula_weight         327.37
_chemical_name_systematic
;
cis-6-Phenyl-4bH,6H,11H,13H-isoindolo[1,2-c]benz[2,4]oxazepin-13-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.69(5)
_cell_angle_beta                 106.83(5)
_cell_angle_gamma                96.79(4)
_cell_formula_units_Z            2
_cell_length_a                   7.153(3)
_cell_length_b                   8.961(4)
_cell_length_c                   13.156(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      10
_cell_volume                     798.6(7)
_computing_cell_refinement       'P2~1~ software'
_computing_data_collection       'P2~1~ software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Syntex P2~1~'
_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     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .026
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3271
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      1.360(10)
_exptl_crystal_density_method    'flotation in bromoform/c-hexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         .17
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.3839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                2513
_reflns_number_total             3271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1142.cif
_cod_data_source_block           IVa
_cod_original_cell_volume        798.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012025
_cod_database_fobs_code          2012025