[1<i>R</i>-(1α,2α,4α,5β,6α,7α)]-4-Benzoyloxymethyl-5,6-dihydroxy-3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetate (3-deacetylcrotepoxide) from <i>Kaempferia rotunda</i> Val.
Sirat, Hasnah Mohd; Feng, Yau Sui; Awang, Khalijah; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o2945–; doi:10.1107/S1600536810042686

data_2227266
_publ_section_title
;
 [1<i>R</i>-(1\a,2\a,4\a,5\b,6\a,7\a)]-4-Benzoyloxymethyl-5,6-dihydroxy-3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl
 acetate (3-deacetylcrotepoxide) from <i>Kaempferia rotunda</i> Val.
;
_journal_coeditor_code           BT5386
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2945
_journal_paper_doi               10.1107/S1600536810042686
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H16 O7'
_chemical_formula_moiety         'C16 H16 O7'
_chemical_formula_sum            'C16 H16 O7'
_chemical_formula_weight         320.29
_chemical_name_systematic
;
[1<i>R</i>-(1\a,2\a,4\a,5\b,6\a,7\a)]-4-Benzoyloxymethyl-5,6-dihydroxy-
3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7451(7)
_cell_length_b                   7.1746(9)
_cell_length_c                   35.708(5)
_cell_measurement_reflns_used    1788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.1
_cell_volume                     1471.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14228
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                1730
_reflns_number_total             2011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5386.cif
_cod_data_source_block           I
_cod_original_cell_volume        1471.9(3)
_cod_database_code               2227266
_cod_database_fobs_code          2227266