A dihydro-β-agarofuran sesquiterpene from <i>Maytenus boaria</i>
Paz, Cristian; von Dossow, Daniela; Tiznado, Victor; Suarez, Sebastián; Cukiernik, Fabio D.; Baggio, Ricardo; Acta Crystallographica Section C 73 (2017) 451–457; doi:10.1107/S2053229617006817

data_2020803
_publ_section_title
;
 A dihydro-\b-agarofuran sesquiterpene from <i>Maytenus boaria</i>
;
_journal_coeditor_code           FN3234
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              451
_journal_page_last               457
_journal_paper_doi               10.1107/S2053229617006817
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C22 H30 O9'
_chemical_formula_moiety         'C22 H30 O9'
_chemical_formula_sum            'C22 H30 O9'
_chemical_formula_weight         438.46
_chemical_name_systematic
'(1<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,7<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>S</i>)-6-Acetoxy-4,9,10-trihydroxy-2,2,5a,9-tetramethyloctahydro-2<i>H</i>-3,9a-methanobenzo[<i>b</i>]oxepin-5-yl furan-3-carboxylate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1605(3)
_cell_length_b                   13.8069(5)
_cell_length_c                   16.8625(7)
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      71.8940
_cell_measurement_theta_min      4.1320
_cell_volume                     2132.74(14)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17785
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         71.855
_diffrn_reflns_theta_min         4.138
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       prisms
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.297
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1547 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.18(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                3781
_reflns_number_total             4153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3234sup1.cif
_cod_data_source_block           I
_cod_database_code               2020803
_cod_database_fobs_code          2020803
_shelx_estimated_absorpt_t_min   0.81
_shelx_estimated_absorpt_t_max   0.84
_shelx_hkl_checksum              5236
_shelx_res_checksum              65527
_shelxl_version_number           2014/6