(23R,231 S,25S)-231,26-Epoxy-23-ethylfurost-20(22)-en-3β-ol
Guerrero-Luna, Gabriel; Hernández-Linares, María-Guadalupe; Cárdenas García, Maura; Bernès, Sylvain; IUCrData 8 (2023) x230344–; doi:10.1107/S2414314623003449

data_1568935
_publ_section_title
;
 (23R,231 S,25S)-231,26-Epoxy-23-ethylfurost-20(22)-en-3\b-ol
;
_journal_coeditor_code           BT4138
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230344
_journal_paper_doi               10.1107/S2414314623003449
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C29 H46 O3'
_chemical_formula_moiety         'C29 H46 O3'
_chemical_formula_sum            'C29 H46 O3'
_chemical_formula_weight         442.66
_chemical_name_systematic
(23<i>R</i>,23^1^<i>S</i>,25<i>S</i>)-23^1^,26-Epoxy-23-ethylfurost-20(22)-en-3\b-ol
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.308(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3829(7)
_cell_length_b                   12.6897(8)
_cell_length_c                   15.9539(17)
_cell_measurement_reflns_used    7481
_cell_measurement_temperature    153.0(10)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.41
_cell_volume                     1267.1(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
publCif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      153.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15499
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.497
_diffrn_reflns_theta_min         2.414
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.55
_diffrn_source_power             0.03575
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       irregular
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.0100(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2018; Sheldrick 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   0.702
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.702
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0188P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2283
_reflns_number_total             4669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4138.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1568935
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              99879
_shelx_res_checksum              35795