1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-α-<small>D</small>-allofuranose
da Forezi, Luana; Silva, Marcos Moitrel Pequeno; da Santos, Fernanda; Ferreira, Vitor Francisco; Souza, Maria Cecília Bastos Vieira de; Acta Crystallographica Section E 69 (2013) o1512–; doi:10.1107/S1600536813022447

data_2238660
_publ_section_title
;
 1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-\a-<small>D</small>-allofuranose
;
_journal_coeditor_code           PK2484
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1512
_journal_paper_doi               10.1107/S1600536813022447
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H22 O6'
_chemical_formula_moiety         'C13 H22 O6'
_chemical_formula_sum            'C13 H22 O6'
_chemical_formula_weight         274.3
_chemical_name_common            3methyl-DAG
_chemical_name_systematic
;
1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-\a-<i>D</i>-allofuranose
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.65(2)
_cell_angle_beta                 103.69(3)
_cell_angle_gamma                98.86(2)
_cell_formula_units_Z            1
_cell_length_a                   5.503(4)
_cell_length_b                   8.1130(10)
_cell_length_c                   9.122(2)
_cell_measurement_reflns_used    3284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.11
_cell_volume                     382.0(3)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9589
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         3.114
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       prism
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.236
_refine_ls_abs_structure_details
;
Flack <i>x</i> calculated using 872 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004).  There is insufficient information present to
define handedness.
;
_refine_ls_abs_structure_Flack   -0.2(5)
_refine_ls_extinction_coef       0.20(3)
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2013)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.0707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                2107
_reflns_number_total             2758
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2484.cif
_cod_data_source_block           I
_cod_database_code               2238660