Hindered Cavity-Shaped <i>N</i>-Oxides
Kubicki, M.; Borowiak, T.; Antkowiak, W. Z.; Acta Crystallographica Section C 51 (1995) 458–461; doi:10.1107/S0108270194003665

data_2003270
_publ_section_title
;
 Hindered Cavity-Shaped <i>N</i>-Oxides
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              458
_journal_page_last               461
_journal_paper_doi               10.1107/S0108270194003665
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H15 N O2'
_chemical_formula_sum            'C18 H15 N O2'
_chemical_formula_weight         277.31
_chemical_name_systematic
;
1-methoxy-5,6-dihydro-12-azabenzo[a]anthracene-N-oxide
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.092(2)
_cell_length_b                   7.9060(10)
_cell_length_c                   11.8890(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.35
_cell_measurement_theta_min      8.25
_cell_volume                     1368.6(3)
_computing_cell_refinement       'P2~1~ software'
_computing_data_collection
' Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_data_reduction        'PRADIR (Jask\'olski, 1990)'
_computing_molecular_graphics
' Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1935
_diffrn_reflns_theta_max         57.32
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.225
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(43)
_refine_ls_extinction_coef       0.0035(8)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     382
_refine_ls_number_reflns         1865
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.1141P)^2^ + 0.4126P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1450
_refine_ls_wR_factor_obs         0.1412
_reflns_number_observed          1768
_reflns_number_total             1865
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1078.cif
_cod_data_source_block           trbl
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2003270