(4<i>S</i>,5<i>S</i>,6<i>R</i>,<i>E</i>)-3,5-Dimethyl-6-vinylhept-2-ene-1,4,7-triol
von Kiedrowski, Valeska; Quentin, Florian; Golz, Christopher; Strohmann, Carsten; Preut, Hans; Hiersemann, Martin; IUCrData 1 (2016) x160697–; doi:10.1107/S2414314616006970

data_1543225
_publ_section_title
;
 (4<i>S</i>,5<i>S</i>,6<i>R</i>,<i>E</i>)-3,5-Dimethyl-6-vinylhept-2-ene-1,4,7-triol
;
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160697
_journal_paper_doi               10.1107/S2414314616006970
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C11 H20 O3'
_chemical_formula_moiety         'C11 H20 O3'
_chemical_formula_sum            'C11 H20 O3'
_chemical_formula_weight         200.27
_chemical_name_systematic
(4<i>S</i>,5<i>S</i>,6<i>R</i>,<i>E</i>)-3,5-Dimethyl-6-vinylhept-2-ene-1,4,7-triol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8932(9)
_cell_length_b                   7.1714(9)
_cell_length_c                   27.347(4)
_cell_measurement_reflns_used    7854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.15
_cell_measurement_theta_min      3.23
_cell_volume                     1155.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXD (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7921
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.219
_diffrn_reflns_theta_min         3.232
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless-yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 862 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.1631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2154
_reflns_number_total             2189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4041sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1155.7(3)
_cod_database_code               1543225
_cod_database_fobs_code          1543225
_shelx_hkl_checksum              63724
_shelx_res_checksum              74421
_shelxl_version_number           2.013