1<small>D</small>-1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>O</i>-methyl-<i>chiro</i>-inositol
Gainsford, Graeme J.; Lensink, Cees; Falshaw, Andrew; Acta Crystallographica Section E 62 (2006) o5104–o5105; doi:10.1107/S1600536806042292

data_2210908
_publ_section_title
1<small>D</small>-1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>O</i>-methyl-<i>chiro</i>-inositol
_journal_coeditor_code           BT2210
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5104
_journal_page_last               o5105
_journal_paper_doi               10.1107/S1600536806042292
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H22 O6'
_chemical_formula_moiety         'C13 H22 O6'
_chemical_formula_sum            'C13 H22 O6'
_chemical_formula_weight         274.31
_chemical_name_systematic
;
1-D-1,2:5,6-Di-O-isopropylidene-3-O-methyl-<i>chiro</i>-
inositol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   5.6670(9)
_cell_length_b                   9.8516(16)
_cell_length_c                   25.447(4)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      13.32
_cell_measurement_theta_min      2.24
_cell_volume                     1420.7(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
;
SAINT and SADABS (Sheldrick, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material
;
SHELXL97 and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker P4 CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18007
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0673P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                1312
_reflns_number_total             1701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2210.cif
_cod_data_source_block           I
_cod_database_code               2210908
_cod_database_fobs_code          2210908