Crystal structure of 1,2,3,4-di-<i>O</i>-methylene-α-<small>D</small>-galactopyranose
Tiritiris, Ioannis; Tussetschläger, Stefan; Kantlehner, Willi; Acta Crystallographica Section E 71 (2015) o961–o962; doi:10.1107/S2056989015021854

data_2241345
_publ_section_title
;
 Crystal structure of
 1,2,3,4-di-<i>O</i>-methylene-\a-<small>D</small>-galactopyranose
;
_journal_coeditor_code           ZL2651
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o961
_journal_page_last               o962
_journal_paper_doi               10.1107/S2056989015021854
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C8 H12 O6'
_chemical_formula_moiety         'C8 H12 O6'
_chemical_formula_sum            'C8 H12 O6'
_chemical_formula_weight         204.18
_chemical_name_common
;
(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-3,5,7,10,12-\
Pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-ylmethanol
;
_chemical_name_systematic
;
1,2,3,4-di-<i>O</i>-Methylene-\a-<i>D</i>-galactopyranose
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4876(6)
_cell_length_b                   6.6364(5)
_cell_length_c                   20.1224(16)
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.02
_cell_volume                     866.36(12)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10453
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.690
_diffrn_reflns_theta_min         2.024
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2464
_reflns_number_total             2680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2651sup1.cif
_cod_data_source_block           I
_cod_database_code               2241345
_cod_database_fobs_code          2241345
_shelx_hkl_checksum              95789
_shelx_res_checksum              3988