3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{2-(<i>E</i>)-[(thiophen-2-yl)methylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one methanol monosolvate
Li, Qing-yu; Guo, Rui; Xu, Zhi-hong; Acta Crystallographica Section E 68 (2012) o1556–; doi:10.1107/S1600536812018181

data_2234872
_publ_section_title
;
 3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{2-(<i>E</i>)-[(thiophen-2-yl)methylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one
 methanol monosolvate
;
_journal_coeditor_code           ZJ2071
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1556
_journal_paper_doi               10.1107/S1600536812018181
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C33 H34 N4 O2 S, C1 H4 O'
_chemical_formula_moiety         'C33 H34 N4 O2 S, C1 H4 O'
_chemical_formula_sum            'C34 H38 N4 O3 S'
_chemical_formula_weight         582.74
_chemical_name_systematic
;
3',6'-Bis(ethylamino)-2',7'-dimethyl-2-{2-(<i>E</i>)-[(thiophen-2-
yl)methylideneamino]ethyl}spiro[isoindoline-1,9'-xanthen]-3-one
methanol monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.683(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.287(2)
_cell_length_b                   9.493(2)
_cell_length_c                   35.754(8)
_cell_measurement_reflns_used    3316
_cell_measurement_temperature    296(2)
_cell_volume                     3136.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            15561
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0767
_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^)+(0.1391P)^2^+1.4198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2504
_reflns_number_gt                3564
_reflns_number_total             5610
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2071.cif
_cod_data_source_block           I
_cod_original_cell_volume        3136.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234872
_cod_database_fobs_code          2234872