3,6-Dihydroxy-2'-[(2-hydroxy-1-naphthyl)methyleneamino]xanthene-9-spiro-1'-isoindolin-3'-one acetonitrile solvate
Wang, Pei-San; Wu, Gen-Hua; Acta Crystallographica Section E 64 (2008) o442–o442; doi:10.1107/S1600536808000974

data_2217400
_publ_section_title
;3,6-Dihydroxy-2'-[(2-hydroxy-1-naphthyl)methyleneamino]xanthene-9-spiro-1'-isoindolin-3'-one
 acetonitrile solvate
;
_journal_coeditor_code           AT2535
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o442
_journal_page_last               o442
_journal_paper_doi               10.1107/S1600536808000974
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C31 H20 N2 O5, C2 H3 N'
_chemical_formula_moiety         'C31 H20 N2 O5, C2 H3 N'
_chemical_formula_sum            'C33 H23 N3 O5'
_chemical_formula_weight         541.54
_chemical_name_systematic
;
3,6-Dihydroxy-2'-[(2-hydroxy-1-naphthyl)methyleneamino]xanthene-9-spiro-1'-
isoindolin-3'-one acetonitrile solvate
;
_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                 98.495(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.729(5)
_cell_length_b                   15.572(4)
_cell_length_c                   9.021(2)
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.38
_cell_volume                     2602.1(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12963
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.149
_refine_ls_extinction_coef       0.0070(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3272
_reflns_number_total             4627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2535.cif
_cod_data_source_block           I
_cod_original_cell_volume        2601.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217400
_cod_database_fobs_code          2217400