(1<i>R</i>,4<i>R</i>,5a<i>S</i>,7<i>S</i>,9a<i>S</i>)-7,9a-Dimethyl-6-methylene-3-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydronaphtho[1,2-<i>c</i>]furan-1,4-diyl diacetate
Mudyiwa, Mercy; Rajab, Mohamed S.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) o2612–o2613; doi:10.1107/S1600536812033636

data_2236096
_publ_section_title
;
 (1<i>R</i>,4<i>R</i>,5a<i>S</i>,7<i>S</i>,9a<i>S</i>)-7,9a-Dimethyl-6-methylene-3-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydronaphtho[1,2-<i>c</i>]furan-1,4-diyl
 diacetate
;
_journal_coeditor_code           BT5979
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2612
_journal_page_last               o2613
_journal_paper_doi               10.1107/S1600536812033636
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H24 O6'
_chemical_formula_moiety         'C19 H24 O6'
_chemical_formula_sum            'C19 H24 O6'
_chemical_formula_weight         348.38
_chemical_name_systematic
;
(1<i>R</i>,4<i>R</i>,5a<i>S</i>,7<i>S</i>,9a<i>S</i>)-7,9a-Dimethyl-
6-methylene-3-oxo-1,3,4,5,5a,6,7,8,9,9a-
decahydronaphtho[1,2-<i>c</i>]furan-1,4-diyl diacetate
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.014(2)
_cell_length_b                   13.014(2)
_cell_length_c                   21.167(3)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    6310
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.5
_cell_volume                     3584.9(9)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11378
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details 'Flack (1983). 2776 Bijvoet pairs'
_refine_ls_abs_structure_Flack   0.4(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     231
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.5480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                5934
_reflns_number_total             6507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5979.cif
_cod_data_source_block           I
_cod_database_code               2236096
_cod_database_fobs_code          2236096