Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides
Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix; Acta Crystallographica Section B 57 (2001) 213–220; doi:10.1107/S010876810001661X

data_2103591
_publ_section_title
;
 Structures of furanosides: geometrical analysis of low-temperature
 X-ray and neutron crystal structures of five crystalline methyl
 pentofuranosides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              213
_journal_page_last               220
_journal_paper_doi               10.1107/S010876810001661X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H12 O5'
_chemical_formula_sum            'C6 H12 O5'
_chemical_formula_weight         164.16
_chemical_name_common            Methyl-beta-D-arabinofuranoside
_chemical_name_systematic
;
Methyl-beta-D-arabinofuranoside
;
_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'
_audit_creation_method           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9060(10)
_cell_length_b                   10.845(3)
_cell_length_c                   12.154(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     778.5(3)
_computing_cell_refinement       'maXus (Nonius, 1998)'
_computing_data_collection       'maXus (Nonius, 1998)'
_computing_data_reduction        'maXus (Nonius, 1998)'
_computing_molecular_graphics    'PLATON (A.L.Spek ,2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
'SHELXS-97 (Sheldrick, 1990)'
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .945
_diffrn_measured_fraction_theta_max .945
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
;
combination of psi and phi oscillations
;
_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  .0000
_diffrn_reflns_av_sigmaI/netI    .0271
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2313
_diffrn_reflns_theta_full        30.91
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    .123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear blank white'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .237
_refine_diff_density_min         -.199
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .6(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .997
_refine_ls_R_factor_all          .0288
_refine_ls_R_factor_gt           .0273
_refine_ls_shift/su_max          .017
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0636P] where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0764
_reflns_number_gt                2219
_reflns_number_total             2313
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            an0575.cif
_cod_data_source_block           baraf_xray
_cod_original_cell_volume        778.5(2)
_cod_database_code               2103591