(3<i>E</i>,5<i>E</i>)-3,5-Bis(4-hydroxy-3,5-dimethoxybenzylidene)oxan-4-one monohydrate
Du, Zhi-Yun; Huang, Hua-Rong; Lu, Yu-Jun; Zhang, Kun; Fang, Yan-Xiong; Acta Crystallographica Section E 66 (2010) o3334–; doi:10.1107/S1600536810041930

data_2228597
_publ_section_title
;
 (3<i>E</i>,5<i>E</i>)-3,5-Bis(4-hydroxy-3,5-dimethoxybenzylidene)oxan-4-one
 monohydrate
;
_journal_coeditor_code           XU5053
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3334
_journal_paper_doi               10.1107/S1600536810041930
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H24 O8, H2 O'
_chemical_formula_moiety         'C23 H24 O8, H2 O'
_chemical_formula_sum            'C23 H26 O9'
_chemical_formula_weight         446.44
_chemical_name_systematic
;
(3<i>E</i>,5<i>E</i>)-3,5-Bis(4-hydroxy-3,5-dimethoxybenzylidene)oxan-4-one
monohydrate
;
_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                 105.349(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.203(2)
_cell_length_b                   14.145(3)
_cell_length_c                   17.011(4)
_cell_measurement_reflns_used    3096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.71
_cell_volume                     2135.4(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD 1000 area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12756
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_correction_T_min  0.9553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0473P)^2^+0.2822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2502
_reflns_number_total             4650
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5053.cif
_cod_data_source_block           I
_cod_original_cell_volume        2135.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228597
_cod_database_fobs_code          2228597