Single crystal structure and molecular dynamics analysis of a <i>myo</i>-inositol derivative
Dillen, Jan L.M.; Bredenkamp, Martin W.; Prinsloo, Mare-Loe; Acta Crystallographica Section B 56 (2000) 738–743; doi:10.1107/S0108768100005309

data_2102103
_publ_section_title
;
 Single crystal structure and molecular dynamics analysis of a
 <i>myo</i>-inositol derivative
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              738
_journal_page_last               743
_journal_paper_doi               10.1107/S0108768100005309
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C29 H44 O10 Si'
_chemical_formula_weight         580.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.188(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5722(4)
_cell_length_b                   10.2402(5)
_cell_length_c                   21.1352(9)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      3.36
_cell_volume                     1629.29(14)
_computing_data_collection
'"Collect" data collection software, Nonius B.V., 1998.'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'a 175\% \y-scan and 2 \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0187
_diffrn_reflns_av_sigmaI/netI    .0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6439
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .548
_refine_diff_density_min         -.798
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          .0839
_refine_ls_R_factor_gt           .0726
_refine_ls_shift/su_max          .049
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.6765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1980
_reflns_number_gt                5230
_reflns_number_total             6199
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ns0003.cif
_cod_data_source_block           298K
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2102103
_cod_database_fobs_code          2102103