(2<i>S</i>,3'<i>S</i>,3a'<i>R</i>,5'<i>R</i>,7a'<i>R</i>)-5'-[(<i>E</i>)-5-(Furan-3-yl)-2-methylpent-1-en-1-yl]-3-hydroxy-3',4,7'-trimethyl-1',2',3',3a',5',7a'-hexahydro-5<i>H</i>-spiro[furan-2,4'-inden]-5-one
Majer, Thomas; Schollmeyer, Dieter; Koch, Pierre; Gross, Harald; IUCrData 5 (2020) x201578–; doi:10.1107/S2414314620015783

data_1559757
_publ_section_title
;
 (2<i>S</i>,3'<i>S</i>,3a'<i>R</i>,5'<i>R</i>,7a'<i>R</i>)-5'-[(<i>E</i>)-5-(Furan-3-yl)-2-methylpent-1-en-1-yl]-3-hydroxy-3',4,7'-trimethyl-1',2',3',3a',5',7a'-hexahydro-5<i>H</i>-spiro[furan-2,4'-inden]-5-one
;
_journal_coeditor_code           BT4103
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x201578
_journal_paper_doi               10.1107/S2414314620015783
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C25 H32 O4'
_chemical_formula_moiety         'C25 H32 O4'
_chemical_formula_sum            'C25 H32 O4'
_chemical_formula_weight         396.50
_chemical_name_common            Ircinianin
_chemical_name_systematic
(2<i>S</i>,3'<i>S</i>,3a'<i>R</i>,5'<i>R</i>,7a'<i>R</i>)-5'-[(<i>E</i>)-5-(Furan-3-yl)-2-methylpent-1-en-1-yl]-3-hydroxy-3',4,7'-trimethyl-1',2',3',3a',5',7a'-hexahydro-5<i>H</i>-spiro[furan-2,4'-inden]-5-one
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8217(2)
_cell_length_b                   11.1644(2)
_cell_length_c                   18.2804(5)
_cell_measurement_reflns_used    58680
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      2.42
_cell_volume                     2208.60(8)
_computing_cell_refinement
;
X-RED32 and X-Area (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-RED32 and X-Area (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-RED32 and X-Area (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
Platon (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18913
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.782
_diffrn_reflns_theta_min         4.641
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9140
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       coloumn
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.910
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1639 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0583P)^2^+0.3312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                3849
_reflns_number_total             3945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4103sup1.cif
_cod_data_source_block           I
_cod_database_code               1559757
_cod_database_fobs_code          1559757
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.951
_shelx_hkl_checksum              7040
_shelx_res_checksum              34924