4-(9-Anthryl)-1-(1-naphthyl)spiro[azetidine-3,9'-xanthen]-2-one <i>n</i>-hexane hemisolvate
Akkurt, Mehmet; Jarrahpour, Aliasghar; Ebrahimi, Edris; Gençaslan, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) o2466–o2467; doi:10.1107/S1600536808039305

data_2220206
_publ_section_title
;
 4-(9-Anthryl)-1-(1-naphthyl)spiro[azetidine-3,9'-xanthen]-2-one
 <i>n</i>-hexane hemisolvate
;
_journal_coeditor_code           HB2859
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2466
_journal_page_last               o2467
_journal_paper_doi               10.1107/S1600536808039305
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C39 H25 N O2, 0.5C6 H14'
_chemical_formula_moiety         'C39 H25 N O2, 0.5(C6 H14)'
_chemical_formula_sum            'C42 H32 N O2'
_chemical_formula_weight         582.69
_chemical_name_systematic
;
4-(9-Anthryl)-1-(1-naphthyl)spiro[azetidine-3,9'-xanthen]-2-one n-hexane
hemisolvate
;
_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                 107.216(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0788(5)
_cell_length_b                   14.1379(5)
_cell_length_c                   18.6133(8)
_cell_measurement_reflns_used    14824
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      1.44
_cell_volume                     3036.2(2)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18377
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                3841
_reflns_number_total             6897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2859.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220206
_cod_database_fobs_code          2220206