10-Hydroxy-2-azapentacyclo[10.8.0.0^2,10^.0^4,9^.0^15,20^]icosa-1(12),4(9),5,7,13,15(20),16,18-octaene-3,11-dione
Hashemian, Saeedeh; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) o680–; doi:10.1107/S1600536811005356

data_2229551
_publ_section_title
;
 10-Hydroxy-2-azapentacyclo[10.8.0.0^2,10^.0^4,9^.0^15,20^]icosa-1(12),4(9),5,7,13,15(20),16,18-octaene-3,11-dione
;
_journal_coeditor_code           XU5159
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o680
_journal_paper_doi               10.1107/S1600536811005356
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H11 N1 O3'
_chemical_formula_moiety         'C19 H11 N1 O3'
_chemical_formula_sum            'C19 H11 N O3'
_chemical_formula_weight         301.29
_chemical_name_systematic
;
10-Hydroxy-2-azapentacyclo[10.8.0.0^2,10^.0^4,9^.0^15,20^]icosa-
1(12),4(9),5,7,13,15(20),16,18-octaene-3,11-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.401(13)
_cell_angle_beta                 82.503(13)
_cell_angle_gamma                75.862(12)
_cell_formula_units_Z            2
_cell_length_a                   7.3250(11)
_cell_length_b                   9.7916(16)
_cell_length_c                   10.4532(17)
_cell_measurement_reflns_used    1011
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     683.9(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-RED32 (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7737
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0720P)^2^+0.1037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                3161
_reflns_number_total             3627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5159.cif
_cod_data_source_block           I
_cod_original_cell_volume        683.94(19)
_cod_original_formula_sum        'C19 H11 N1 O3'
_cod_database_code               2229551
_cod_database_fobs_code          2229551