(2,4-Dihydroxy-6-methoxyphenyl)(3,5-dihydroxyphenyl)methanone monohydrate
Nargis, Jamila; Wong, Keng-Chong; Khairuddin, Melati; Chantrapromma, Suchada; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2717–o2718; doi:10.1107/S1600536811037913

data_2232073
_publ_section_title
;
 (2,4-Dihydroxy-6-methoxyphenyl)(3,5-dihydroxyphenyl)methanone monohydrate
;
_journal_coeditor_code           TK2790
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2717
_journal_page_last               o2718
_journal_paper_doi               10.1107/S1600536811037913
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H12 O6, H2 O'
_chemical_formula_moiety         'C14 H12 O6, H2 O'
_chemical_formula_sum            'C14 H14 O7'
_chemical_formula_weight         294.25
_chemical_melting_point_gt       516
_chemical_melting_point_lt       519
_chemical_name_systematic
;
(2,4-Dihydroxy-6-methoxyphenyl)(3,5-dihydroxyphenyl)methanone 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                82.4010(10)
_cell_angle_beta                 75.5700(10)
_cell_angle_gamma                67.8420(10)
_cell_formula_units_Z            2
_cell_length_a                   7.70870(10)
_cell_length_b                   8.40500(10)
_cell_length_c                   11.23800(10)
_cell_measurement_reflns_used    4696
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.87
_cell_volume                     652.486(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19157
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.6330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                4220
_reflns_number_total             4696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2790.cif
_cod_data_source_block           I
_cod_original_cell_volume        652.486(13)
_cod_database_code               2232073
_cod_database_fobs_code          2232073