Hopeahainol C monohydrate
Fun, Hoong-Kun; Sudto, Kanokorn; Ge, Hui-Ming; Tan, Ren-Xiang; Hannongbua, Supa; Chantrapromma, Suchada; Acta Crystallographica Section E 67 (2011) o1392–o1393; doi:10.1107/S1600536811017053

data_2230485
_publ_section_title
;
 Hopeahainol C monohydrate
;
_journal_coeditor_code           SJ5138
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1392
_journal_page_last               o1393
_journal_paper_doi               10.1107/S1600536811017053
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H16 O6, H2 O'
_chemical_formula_moiety         'C28 H16 O6, H2 O'
_chemical_formula_sum            'C28 H18 O7'
_chemical_formula_weight         466.42
_chemical_name_common
;
Hopeahainol C monohydrate
;
_chemical_name_systematic
;
3,11-bis(4-hydroxyphenyl)-4,12-
dioxapentacyclo[8.6.1.1^2,5^.0^13,17^.0^9,18^]octadeca-
1(16),2,5(18),6,8,10,13(17),14-octaene-7,15-diol monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.933(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.225(4)
_cell_length_b                   3.8500(7)
_cell_length_c                   25.353(5)
_cell_measurement_reflns_used    2171
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.03
_cell_volume                     1959.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7974
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0792P)^2^+1.9771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                1463
_reflns_number_total             2171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5138.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230485
_cod_database_fobs_code          2230485