4-(9-Anthryl)-1-(3-bromophenyl)spiro[azetidine-3,9'-xanthen]-2-one
Çelik, Ísmail; Akkurt, Mehmet; Jarrahpour, Aliasghar; Ebrahimi, Edris; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o2522–o2523; doi:10.1107/S1600536809037830

data_2223447
_publ_section_title
;
 4-(9-Anthryl)-1-(3-bromophenyl)spiro[azetidine-3,9'-xanthen]-2-one
;
_journal_coeditor_code           IS2462
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2522
_journal_page_last               o2523
_journal_paper_doi               10.1107/S1600536809037830
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C35 H22 Br N O2'
_chemical_formula_moiety         'C35 H22 Br N O2'
_chemical_formula_sum            'C35 H22 Br N O2'
_chemical_formula_weight         568.44
_chemical_name_systematic
;
4-(9-Anthryl)-1-(3-bromophenyl)spiro[azetidine-3,9'-xanthen]-2-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
_cell_angle_alpha                90
_cell_angle_beta                 122.106(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1143(4)
_cell_length_b                   19.9412(5)
_cell_length_c                   14.0317(5)
_cell_measurement_reflns_used    43756
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.71
_cell_volume                     2634.27(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39287
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>X-RED32</i>; Stoe & Cie, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.590
_exptl_crystal_size_min          0.390
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0466P)^2^+1.4948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                4308
_reflns_number_total             5424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2462.cif
_cod_data_source_block           I
_cod_original_cell_volume        2634.28(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223447
_cod_database_fobs_code          2223447