<i>trans</i>-5,6a-Dihydro-5-phenylisoindolo[1,2-<i>b</i>]benz[1,3]oxazepin-11-one
Viktor Kettmann; Jan Lokaj; Christoph Kratky; Stefan Marchalin; Jana Sikoraiova; Acta Crystallographica Section E 57 (2001) o612–o614; doi:10.1107/S1600536801009898

data_2200499
_publ_section_title
<i>trans</i>-5,6a-Dihydro-5-phenylisoindolo[1,2-<i>b</i>]benz[1,3]oxazepin-11-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o612
_journal_page_last               o614
_journal_paper_doi               10.1107/S1600536801009898
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C22 H17 N O2'
_chemical_formula_moiety         'C22 H17 N O2'
_chemical_formula_sum            'C22 H17 N O2'
_chemical_formula_weight         327.37
_chemical_name_systematic
;
trans-5,6a-Dihydro-5-phenylisoindolo[1,2-b]benz[1,3]oxazepin-11-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                104.47(4)
_cell_angle_beta                 99.40(3)
_cell_angle_gamma                101.26(5)
_cell_formula_units_Z            4
_cell_length_a                   10.799(3)
_cell_length_b                   12.113(4)
_cell_length_c                   13.775(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      7
_cell_volume                     1667.9(10)
_computing_cell_refinement       'XSCANS '
_computing_data_collection       'XSCANS (Siemens, 1991) '
_computing_data_reduction        XSCANS
_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_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/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  .0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6826
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      1.300(10)
_exptl_crystal_density_method    'flotation in bromoform/cyclohexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .352
_refine_diff_density_min         -.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          .0999
_refine_ls_R_factor_gt           .0736
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1139P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1939
_reflns_number_gt                3954
_reflns_number_total             5812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6046.cif
_cod_data_source_block           I
_cod_original_cell_volume        1667.9(9)
_cod_database_code               2200499
_cod_database_fobs_code          2200499