Atropisomeric properties of the dibenzo[b,d]azepin-6-one nucleus.
Tabata, Hidetsugu; Akiba, Kumi; Lee, Shoukou; Takahashi, Hideyo; Natsugari, Hideaki; Organic letters 10 (2008) 4871–4874; doi:10.1021/ol801968b

data_1504926
_publ_section_title
;
 Atropisomeric properties of the dibenzo[b,d]azepin-6-one nucleus.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4871
_journal_page_last               4874
_journal_paper_doi               10.1021/ol801968b
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C16 H15 N O '
_chemical_formula_sum            'C16 H15 N O'
_chemical_formula_weight         237.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.04577(15)
_cell_length_b                   8.25270(15)
_cell_length_c                   18.7170(3)
_cell_measurement_reflns_used    6894
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.7
_cell_volume                     1242.80(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7687
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  886 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_coef       59(5)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2214
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                1921
_reflns_number_total             2214
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol801968b_si_002.cif
_cod_data_source_block           '_tabata'
_cod_original_formula_sum        'C16 H15 N O '
_cod_database_code               1504926