Oxyresveratrol from Mulberry as a dihydrate
Deng, Hui; He, Xixin; Xu, Yujuan; Hu, Xiaopeng; Acta Crystallographica Section E 68 (2012) o1318–o1319; doi:10.1107/S1600536812014018

data_2234823
_publ_section_title
;
 Oxyresveratrol from Mulberry as a dihydrate
;
_journal_coeditor_code           TK5080
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1318
_journal_page_last               o1319
_journal_paper_doi               10.1107/S1600536812014018
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H12 O4, 2H2 O'
_chemical_formula_moiety         'C14 H12 O4, 2(H2 O1)'
_chemical_formula_sum            'C14 H16 O6'
_chemical_formula_weight         280.27
_chemical_name_common            oxyresveratrol
_chemical_name_systematic
;
4-[(<i>E</i>)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol dihydrate
;
_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                72.533(7)
_cell_angle_beta                 78.686(6)
_cell_angle_gamma                79.651(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6523(5)
_cell_length_b                   9.2005(9)
_cell_length_c                   11.5294(8)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3203
_cell_measurement_theta_min      4.0633
_cell_volume                     654.51(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur Onyx Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4145
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.8335
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0810P)^2^+0.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                2002
_reflns_number_total             2297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5080.cif
_cod_data_source_block           I
_cod_original_cell_volume        654.51(9)
_cod_database_code               2234823
_cod_database_fobs_code          2234823