(2<i>R</i>,4<i>S</i>,7<i>R</i>,9<i>S</i>)-5,6-Diisopropyl-1,10-dimethoxy-3,8-dimethyldeca-3,4,6,7-tetraene-2,9-diol
Poonoth, Manojkumar; Schürmann, Markus; Preut, Hans; Krause, Norbert; Acta Crystallographica Section E 63 (2007) o4402–o4402; doi:10.1107/S1600536807051835

data_2215962
_publ_section_title
(2<i>R</i>,4<i>S</i>,7<i>R</i>,9<i>S</i>)-5,6-Diisopropyl-1,10-dimethoxy-3,8-dimethyldeca-3,4,6,7-tetraene-2,9-diol
_journal_coeditor_code           HB2599
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4402
_journal_page_last               o4402
_journal_paper_doi               10.1107/S1600536807051835
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H34 O4'
_chemical_formula_moiety         'C20 H34 O4'
_chemical_formula_sum            'C20 H34 O4'
_chemical_formula_weight         338.47
_chemical_name_systematic
;
(2R,4S,7R,9S)-5,6-Diisopropyl-1,10-dimethoxy-3,8-dimethyldeca-
3,4,6,7-tetraene-2,9-diol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.956(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1583(11)
_cell_length_b                   7.1326(8)
_cell_length_c                   19.575(2)
_cell_measurement_reflns_used    12747
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.93
_cell_volume                     989.8(2)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
464 frames via \w-rotation (\D\w=1\%) and two times 50 s per frame
(five sets at different \k-angles)
;
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12747
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0075P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                815
_reflns_number_total             1814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2599.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215962
_cod_database_fobs_code          2215962