5-<i>p</i>-Tolyl-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one
Jin, Yun-Zhou; Liu, Cai-E; Zhang, Rong-Hua; Fu, Da-Xu; Lv, Yao-Kang; Acta Crystallographica Section E 67 (2011) o1593–; doi:10.1107/S1600536811020964

data_2230622
_publ_section_title
;
 5-<i>p</i>-Tolyl-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one
;
_journal_coeditor_code           EZ2247
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1593
_journal_paper_doi               10.1107/S1600536811020964
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H19 N O2'
_chemical_formula_moiety         'C19 H19 N O2'
_chemical_formula_sum            'C19 H19 N O2'
_chemical_formula_weight         293.35
_chemical_name_systematic
;
5-<i>p</i>-Tolyl-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-
<i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.851(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.237(3)
_cell_length_b                   16.868(6)
_cell_length_c                   11.267(4)
_cell_measurement_reflns_used    4317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.2014
_cell_volume                     1537.5(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \w
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13060
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7355
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1700
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0533
_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^)+(0.1050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                2338
_reflns_number_total             3501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2247.cif
_cod_data_source_block           I
_cod_original_cell_volume        1537.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230622
_cod_database_fobs_code          2230622