(1<i>S</i>,3<i>R</i>,4<i>R</i>,4a<i>S</i>,8a<i>S</i>)-4-[(3<i>S</i>)-3-Hydroxy-3-methyl-4-pentenyl]-3,4a,8,8-tetramethyldecahydro-1,3-naphthalenediol
Kooijman, Huub; Spek, Anthony L.; Acta Crystallographica Section E 58 (2002) o172–o174; doi:10.1107/S1600536802000727

data_2200954
_publ_section_title
(1<i>S</i>,3<i>R</i>,4<i>R</i>,4a<i>S</i>,8a<i>S</i>)-4-[(3<i>S</i>)-3-Hydroxy-3-methyl-4-pentenyl]-3,4a,8,8-tetramethyldecahydro-1,3-naphthalenediol
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o172
_journal_page_last               o174
_journal_paper_doi               10.1107/S1600536802000727
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H36 O3'
_chemical_formula_moiety         'C20 H36 O3'
_chemical_formula_sum            'C20 H36 O3'
_chemical_formula_weight         324.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 119.55(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.767(3)
_cell_length_b                   6.2051(10)
_cell_length_c                   14.1446(15)
_cell_measurement_reflns_used    293
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1891.0(10)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0417
_diffrn_reflns_av_sigmaI/netI    .0156
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28559
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          .300
_exptl_crystal_size_mid          .300
_exptl_crystal_size_min          .200
_refine_diff_density_max         .403
_refine_diff_density_min         -.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0564
_refine_ls_R_factor_gt           .0546
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.01P)^2^+3P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1066
_refine_ls_wR_factor_ref         .1074
_reflns_number_gt                2271
_reflns_number_total             2367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6108.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2200954
_cod_database_fobs_code          2200954