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_2003269
_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         'C17 H13 N1 O2'
_chemical_formula_sum            'C17 H13 N O2'
_chemical_formula_weight         263.28
_chemical_name_systematic
;
1-hydroxy-5,6-dihydro-12-azabenzo[a]anthracene-N-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.88(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.257(2)
_cell_length_b                   7.2001(8)
_cell_length_c                   12.871(1)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.15
_cell_measurement_theta_min      21.60
_cell_volume                     1250.1(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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1653
_diffrn_reflns_theta_max         57.35
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.150
_refine_ls_extinction_coef       0.0136(14)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment
' noref except for H1 for which all parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_obs          0.0421
_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^) + (0.0658P)^2^ + 0.3321P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1244
_refine_ls_wR_factor_obs         0.1112
_reflns_number_observed          1258
_reflns_number_total             1653
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1078.cif
_cod_data_source_block           zie2
_cod_original_cell_volume        1250.1(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C17 H13 N1 O2'
_cod_database_code               2003269