Xyloccensin E
Sarigaputi, Chanin; Teerawatananond, Thapong; Pengpreecha, Somchai; Muangsin, Nongnuj; Pudhom, Khanitha; Acta Crystallographica Section E 66 (2010) o1348–o1349; doi:10.1107/S1600536810016582

data_2226088
_publ_section_title
;
 Xyloccensin E
;
_journal_coeditor_code           CV2715
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1348
_journal_page_last               o1349
_journal_paper_doi               10.1107/S1600536810016582
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C35 H42 O14'
_chemical_formula_moiety         'C35 H42 O14'
_chemical_formula_sum            'C35 H42 O14'
_chemical_formula_weight         686.69
_chemical_melting_point          168
_chemical_name_common            'Xyloccensin E or phragmalin triacetate'
_chemical_name_systematic
;
(1<i>R</i>,4a<i>R</i>,4b<i>R</i>,6<i>S</i>,7a<i>R</i>,
8<i>S</i>,9<i>S</i>,10<i>R</i>,11<i>S</i>,11a<i>R</i>,11b<i>S</i>,13a<i>R</i>,
16<i>R</i>)-methyl
8,9,16-triacetoxy-1-(3-furyl)decahydro-6,10,11a,13a-tetramethyl-3-oxo-
8<i>H</i>-6,11b-epoxy-4b,8:7a,10-dimethano-1<i>H</i>-
benzopyrano[5,6-<i>d</i>][1,3]benzodioxepine-11-acetate
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.7635(5)
_cell_length_b                   17.7635(5)
_cell_length_c                   19.6294(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5364.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Mo
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28307
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.9190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                3738
_reflns_number_total             4183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2715.cif
_cod_data_source_block           I
_cod_database_code               2226088
_cod_database_fobs_code          2226088