2'-Amino-3,6-dihydroxyxanthene-9-spiro-1'-isoindolin-3'-one monohydrate
Wang, Dong-Xiang; Wu, Gen-Hua; Acta Crystallographica Section E 64 (2008) o397–o397; doi:10.1107/S1600536808000032

data_2217394
_publ_section_title
;
 2'-Amino-3,6-dihydroxyxanthene-9-spiro-1'-isoindolin-3'-one
 monohydrate
;
_journal_coeditor_code           AT2528
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o397
_journal_page_last               o397
_journal_paper_doi               10.1107/S1600536808000032
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H14 N2 O4, H2 O'
_chemical_formula_moiety         'C20 H14 N2 O4, H2 O'
_chemical_formula_sum            'C20 H16 N2 O5'
_chemical_formula_weight         364.35
_chemical_name_systematic
;
2'-Amino-3,6-dihydroxyxanthene-9-spiro-1'-isoindolin-3'-one monohydrate
;
_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                103.857(2)
_cell_angle_beta                 110.432(2)
_cell_angle_gamma                99.704(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8524(9)
_cell_length_b                   10.7077(13)
_cell_length_c                   11.2137(13)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.38
_cell_volume                     824.22(17)
_computing_cell_refinement       'SAINT-Plus  (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus (Bruker, 19'
_computing_molecular_graphics    'XP (Bruker, 1997)'
_computing_publication_material  'SHELXTL  (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SAMRT Apex CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4192
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0787P)^2^+0.3720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                1975
_reflns_number_total             2892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2528.cif
_cod_data_source_block           I
_cod_database_code               2217394
_cod_database_fobs_code          2217394