Crystal structure of (1<i>R</i>,3a<i>R</i>,7a<i>R</i>)-1-{(<i>S</i>)-1-[(2<i>R</i>,5<i>S</i>)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-4-one
Martínez, Andrea; Santalla, Hugo; Garrido, Fátima; Barry, Aliou Hamady; Gaye, Mohamed; Fall Diop, Yagamare; Acta Crystallographica Section E 73 (2017) 115–117; doi:10.1107/S2056989016020648

data_2241997
_publ_section_title
;
 Crystal structure of
 (1<i>R</i>,3a<i>R</i>,7a<i>R</i>)-1-{(<i>S</i>)-1-[(2<i>R</i>,5<i>S</i>)-5-(3-hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-4-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              115
_journal_page_last               117
_journal_paper_doi               10.1107/S2056989016020648
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C21 H36 O3'
_chemical_formula_moiety         'C21 H36 O3'
_chemical_formula_sum            'C21 H36 O3'
_chemical_formula_weight         336.50
_chemical_name_systematic
(1<i>R</i>,3a<i>R</i>,7a<i>R</i>)-1-{(<i>S</i>)-1-[(2<i>R</i>,5<i>S</i>)-5-(3-Hydroxypentan-3-yl)tetrahydrofuran-2-yl]ethyl}-7a-methyl-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-inden-4-one
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.1960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4601(3)
_cell_length_b                   6.3779(2)
_cell_length_c                   16.7425(4)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.6427
_cell_measurement_theta_min      2.4250
_cell_volume                     979.32(5)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13069
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.005
_diffrn_reflns_theta_min         2.722
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
<i>SADABS</i> (Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1566 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.07(7)
_refine_ls_extinction_coef       0.0034(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0549P)^2^+0.0933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                3594
_reflns_number_total             3679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7644sup1.cif
_cod_data_source_block           I
_cod_database_code               2241997
_cod_database_fobs_code          2241997
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.943
_shelx_hkl_checksum              8333
_shelx_res_checksum              90486