3',6'-Bis(diethylamino)-2-[(<i>E</i>)-2-(4-hydroxy-3-methoxybenzylideneamino)ethyl]spiro[isoindoline-1,9'-xanthen]-3-one ethanol monosolvate
Wei, Zhen; Guo, Jinlong; Zheng, Xujun; Chen, Shunwei; Wan, Qun; Acta Crystallographica Section E 68 (2012) o1479–; doi:10.1107/S1600536812016741

data_2234503
_publ_section_title
;
 3',6'-Bis(diethylamino)-2-[(<i>E</i>)-2-(4-hydroxy-3-methoxybenzylideneamino)ethyl]spiro[isoindoline-1,9'-xanthen]-3-one
 ethanol monosolvate
;
_journal_coeditor_code           BG2444
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1479
_journal_paper_doi               10.1107/S1600536812016741
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C38 H42 N4 O4, C2 H6 O'
_chemical_formula_moiety         'C38 H42 N4 O4, C2 H6 O'
_chemical_formula_sum            'C40 H48 N4 O5'
_chemical_formula_weight         664.82
_chemical_name_systematic
;
3',6'-Bis(diethylamino)-2-[(<i>E</i>)-2-(4-hydroxy-3-
methoxybenzylideneamino)ethyl]spiro[isoindoline-1,9'-xanthen]-3-one
ethanol monosolvate
;
_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                 96.445(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.674(4)
_cell_length_b                   12.197(3)
_cell_length_c                   17.936(4)
_cell_measurement_reflns_used    10662
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     3624.6(15)
_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  'CrystalStructure (Rigaku, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45486
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0532P)^2^+0.5173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                7385
_reflns_number_total             8576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2444.cif
_cod_data_source_block           I
_cod_original_cell_volume        3624.5(15)
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_original_sg_symbol_H-M      ' P 21/n'
_cod_database_code               2234503
_cod_database_fobs_code          2234503