4-(9-Anthryl)-1-(2-methoxyphenyl)spiro[azetidin-3,9'-xanthen]-2-one
Yalçın, Şerife Pınar; Akkurt, Mehmet; Jarrahpour, Aliasghar; Ebrahimi, Edris; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o626–o627; doi:10.1107/S1600536809005200

data_2221182
_publ_section_title
;
 4-(9-Anthryl)-1-(2-methoxyphenyl)spiro[azetidin-3,9'-xanthen]-2-one
;
_journal_coeditor_code           SJ2572
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o626
_journal_page_last               o627
_journal_paper_doi               10.1107/S1600536809005200
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C36 H25 N O3'
_chemical_formula_moiety         'C36 H25 N O3'
_chemical_formula_sum            'C36 H25 N O3'
_chemical_formula_weight         519.57
_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                 106.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8496(3)
_cell_length_b                   15.3168(5)
_cell_length_c                   14.9883(4)
_cell_measurement_reflns_used    32362
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      1.42
_cell_volume                     2607.84(13)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32362
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.587
_exptl_crystal_size_min          0.560
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.158
_refine_ls_extinction_coef       0.0105(9)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0480P)^2^+0.3336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                4314
_reflns_number_total             5399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2572.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221182
_cod_database_fobs_code          2221182