2-(1-Naphthylimino)-1-acenaphthen-1-one
Silvino, Alexandre C.; Ferreira, Leonardo C.; Dias, Marcos L.; Filgueiras, Carlos Alberto L.; Hörner, Manfredo; Visentin, Lorenzo do C.; Bordinhao, Jairo; Acta Crystallographica Section E 63 (2007) o999–o1000; doi:10.1107/S1600536806055243

data_2212168
_publ_section_title
;
 2-(1-Naphthylimino)-1-acenaphthen-1-one
;
_journal_coeditor_code           GG3060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o999
_journal_page_last               o1000
_journal_paper_doi               10.1107/S1600536806055243
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H13 N O'
_chemical_formula_moiety         'C22 H13 N O'
_chemical_formula_sum            'C22 H13 N O'
_chemical_formula_weight         307.33
_chemical_name_systematic
;
2-(1-Naphthylimino)-1-acenaphthen-1-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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.387(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2350(7)
_cell_length_b                   15.4991(13)
_cell_length_c                   11.9910(12)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      57.9
_cell_measurement_theta_min      2.1
_cell_volume                     1505.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'COSMO/APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0564
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12556
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.0062(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                1698
_reflns_number_total             2788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212168
_cod_database_fobs_code          2212168