(4<i>S</i>,8<i>S</i>,9<i>R</i>,12<i>E</i>)-8,9,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-12,14,16,18-tetraen-2-one monohydrate
Zhao, Ling-Ling; Gai, Yue; Kobayashi, Hisayoshi; Hu, Chang-Qi; Zhang, Hui-Ping; Acta Crystallographica Section E 64 (2008) o999–; doi:10.1107/S1600536808010258

data_2218447
_publ_section_title
;(4<i>S</i>,8<i>S</i>,9<i>R</i>,12<i>E</i>)-8,9,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-12,14,16,18-tetraen-2-one
 monohydrate
;
_journal_coeditor_code           IM2058
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o999
_journal_paper_doi               10.1107/S1600536808010258
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H24 O6, H2 O'
_chemical_formula_moiety         'C18 H24 O6, H2 O'
_chemical_formula_sum            'C18 H26 O7'
_chemical_formula_weight         354.39
_chemical_name_common            '5'-hydroxyzearalenol monohydrate'
_chemical_name_systematic
;
(4<i>S</i>,8<i>S</i>,9<i>R</i>,12<i>E</i>)-8,9,16,18-Tetrahydroxy-4-methyl-
3-oxabicyclo[12.4.0]octadeca-12,14,16,18-tetraen-2-one monohydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 118.441(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.230(10)
_cell_length_b                   8.078(6)
_cell_length_c                   13.860(10)
_cell_measurement_reflns_used    687
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.418
_cell_measurement_theta_min      2.281
_cell_volume                     1795(2)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4458
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0914P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1804
_reflns_number_total             2076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2218447
_cod_database_fobs_code          2218447