2-<i>O</i>-<i>tert</i>-Butyldimethylsilyl-4,6-<i>O</i>-ethylidene-<i>myo</i>-insitol 1,3,5-orthoformate
Xu, Zhouqin; Wang, Qiang; Sun, Yanchun; Acta Crystallographica Section E 66 (2010) o1741–; doi:10.1107/S1600536810023214

data_2226636
_publ_section_title
;
 2-<i>O</i>-<i>tert</i>-Butyldimethylsilyl-4,6-<i>O</i>-ethylidene-<i>myo</i>-insitol
 1,3,5-orthoformate
;
_journal_coeditor_code           PV2294
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1741
_journal_paper_doi               10.1107/S1600536810023214
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H26 O6 Si'
_chemical_formula_moiety         'C15 H26 O6 Si'
_chemical_formula_sum            'C15 H26 O6 Si'
_chemical_formula_weight         330.45
_chemical_name_systematic
;
2-<i>O</i>-<i>tert</i>-Butyldimethylsilyl-4,6-<i>O</i>-ethylidene-<i>myo</i>-
insitol 1,3,5-orthoformate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   12.0170(4)
_cell_length_b                   11.2808(3)
_cell_length_c                   25.6942(8)
_cell_measurement_reflns_used    3612
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.54
_cell_measurement_theta_min      2.32
_cell_volume                     3483.14(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.1024
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55999
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+1.0231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                2035
_reflns_number_total             4060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2294.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 2ac 2ab '
_cod_database_code               2226636
_cod_database_fobs_code          2226636