2-[(<i>E</i>)-2-(Benzylideneamino)ethyl]-3',6'-bis(diethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
Wei, Zhen; Zheng, Xujun; Bai, Junjun; Zhai, Xiaohong; Song, Lili; Acta Crystallographica Section E 67 (2011) o1733–; doi:10.1107/S1600536811020320

data_2230568
_publ_section_title
;
 2-[(<i>E</i>)-2-(Benzylideneamino)ethyl]-3',6'-bis(diethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
;
_journal_coeditor_code           BG2398
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1733
_journal_paper_doi               10.1107/S1600536811020320
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C37 H40 N4 O2'
_chemical_formula_moiety         'C37 H40 N4 O2'
_chemical_formula_sum            'C37 H40 N4 O2'
_chemical_formula_weight         572.73
_chemical_name_systematic
;
2-[(<i>E</i>)-2-(Benzylideneamino)ethyl]-3',6'-
bis(diethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.43(3)
_cell_angle_beta                 81.92(3)
_cell_angle_gamma                69.12(3)
_cell_formula_units_Z            2
_cell_length_a                   9.842(2)
_cell_length_b                   13.151(3)
_cell_length_c                   13.552(3)
_cell_measurement_reflns_used    3876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.6
_cell_volume                     1576.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17336
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crystalclear; Rigaku, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0570
_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^)+(0.1016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                4273
_reflns_number_total             6168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2398.cif
_cod_data_source_block           I
_cod_original_cell_volume        1576.7(7)
_cod_database_code               2230568
_cod_database_fobs_code          2230568