(1<i>S</i>,5<i>R</i>,7<i>R</i>,30<i>S</i>)-14-Deoxyisogarcinol
Kaur, Ranjeet; Vasudev, Prema G.; Chattopadhyay, Sunil K.; Acta Crystallographica Section E 68 (2012) o1861–o1862; doi:10.1107/S1600536812020788

data_2235185
_publ_section_title
;
 (1<i>S</i>,5<i>R</i>,7<i>R</i>,30<i>S</i>)-14-Deoxyisogarcinol
;
_journal_coeditor_code           NR2023
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1861
_journal_page_last               o1862
_journal_paper_doi               10.1107/S1600536812020788
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C38 H50 O5'
_chemical_formula_moiety         'C38 H50 O5'
_chemical_formula_sum            'C38 H50 O5'
_chemical_formula_weight         586.78
_chemical_melting_point          508.15
_chemical_name_common            14-Deoxyisogarcinol
_chemical_name_systematic
;
10-(3-Hydroxybenzoyl)-2,2,7,7-tetramethyl-3,6,8-tris(3-methylbut-2-enyl)-
3,4,4a,5,6,7-hexahydro-4a,8-methano-2<i>H</i>-cycloocta[<i>b</i>]pyran-
9,11(8<i>H</i>)-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.561(5)
_cell_length_b                   14.657(7)
_cell_length_c                   20.457(10)
_cell_measurement_reflns_used    1674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.27
_cell_measurement_theta_min      2.45
_cell_volume                     3466(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'PLATON (Spek, 2009)and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22425
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless'
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.330
_refine_ls_abs_structure_details None
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2464
_reflns_number_gt                2083
_reflns_number_total             4711
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nr2023.cif
_cod_data_source_block           I
_cod_database_code               2235185
_cod_database_fobs_code          2235185