Crystal structure of ochraceolide A isolated from <i>Elaeodendron trichotomum</i> (Turcz.) Lundell.
Herrera-España, Angel D; Mena-Rejón, Gonzalo J; Hernández-Ortega, Simón; Quijano, Leovigildo; Mirón-López, Gumersindo; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1475–1478; doi:10.1107/S2056989017012816

data_2311422
_publ_section_title
;
 Crystal structure of ochraceolide A isolated from <i>Elaeodendron
 trichotomum</i> (Turcz.) Lundell.
;
_journal_coeditor_code           LH4023
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1475
_journal_page_last               1478
_journal_paper_doi               10.1107/S2056989017012816
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C30 H44 O3'
_chemical_formula_moiety         'C30 H44 O3'
_chemical_formula_sum            'C30 H44 O3'
_chemical_formula_weight         452.65
_chemical_name_systematic
;6a<i>R</i>,6
b<i>R</i>,8a<i>S</i>,9a<i>R</i>,12a<i>R</i>,14b<i>R</i>)-4,4,6a,6
b,8a,14b-Hexamethyl-12-methyleneicosahydro-3<i>H</i>-phenanthro[1',2':6,7]indeno[2,1-<i>b</i>]furan-3,11(2<i>H</i>)-dione
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6131(5)
_cell_length_b                   11.7216(7)
_cell_length_c                   27.7076(17)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.19
_cell_volume                     2472.6(3)
_computing_cell_refinement
;
APEX3 (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Bruker, 2014)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14632
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.278
_diffrn_reflns_theta_min         3.190
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       Prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.254
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.190
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1515 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0789P)^2^+0.8039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                4057
_reflns_number_total             4513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4023sup1.cif
_cod_data_source_block           I
_cod_database_code               2311422
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.865
_shelx_hkl_checksum              91552
_shelx_res_checksum              41874