3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate
Tao, Yi-Wen; Wang, Yun; Acta Crystallographica Section E 67 (2011) o2195–o2196; doi:10.1107/S160053681102945X

data_2230990
_publ_section_title
;
 3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate
;
_journal_coeditor_code           BG2408
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2195
_journal_page_last               o2196
_journal_paper_doi               10.1107/S160053681102945X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H11 N O3, H2 O'
_chemical_formula_moiety         'C15 H11 N O3, H2 O'
_chemical_formula_sum            'C15 H13 N O4'
_chemical_formula_weight         271.26
_chemical_name_common
;
3-Hydroxy-4-(3-hydroxyphenyl)-2-quinolone monohydrate
;
_chemical_name_systematic
;
3-hydroxy-4-(3-hydroxyphenyl)-1<i>H</i>-quinolin-2-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                109.204(6)
_cell_angle_beta                 103.251(5)
_cell_angle_gamma                101.015(6)
_cell_formula_units_Z            2
_cell_length_a                   6.9845(5)
_cell_length_b                   10.0632(7)
_cell_length_c                   10.3361(6)
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.4
_cell_measurement_theta_min      4.8
_cell_volume                     639.12(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5057
_diffrn_reflns_theta_full        66.01
_diffrn_reflns_theta_max         66.01
_diffrn_reflns_theta_min         4.77
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.270
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0774P)^2^+0.1230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                1958
_reflns_number_total             2225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2408.cif
_cod_data_source_block           I
_cod_database_code               2230990
_cod_database_fobs_code          2230990