3',6'-Bis(diethylamino)-2-phenylspiro[isoindoline-1,9'-xanthen]-3-one
Deng, Wu-Jian; Sun, Di; Su, Bing-Yuan; Wang, Shu-Ping; Zheng, Hong; Acta Crystallographica Section E 65 (2009) o1464–; doi:10.1107/S1600536809020248

data_2222497
_publ_section_title
;
 3',6'-Bis(diethylamino)-2-phenylspiro[isoindoline-1,9'-xanthen]-3-one
;
_journal_coeditor_code           XU2519
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1464
_journal_paper_doi               10.1107/S1600536809020248
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H35 N3 O2'
_chemical_formula_moiety         'C34 H35 N3 O2'
_chemical_formula_sum            'C34 H35 N3 O2'
_chemical_formula_weight         517.65
_chemical_name_systematic
;
3',6'-Bis(diethylamino)-2-phenylspiro[isoindoline-1,9'-xanthen]-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.456(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0213(5)
_cell_length_b                   12.6315(4)
_cell_length_c                   18.9700(7)
_cell_measurement_reflns_used    16600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7285
_cell_measurement_theta_min      2.3626
_cell_volume                     2747.88(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire3 (Gemini ultra Mo)
detector
;
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29794
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.4462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                4396
_reflns_number_total             5403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2519.cif
_cod_data_source_block           I
_cod_original_cell_volume        2747.88(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222497
_cod_database_fobs_code          2222497