Methyl 4-<i>O</i>-pivaloyl-β-<small>D</small>-xylopyranoside
Vesna Petrović; Ivan Halasz; Srđanka Tomić; Dubravka Matković Čalogović; Acta Crystallographica Section E 62 (2006) o2746–o2748; doi:10.1107/S1600536806021052

data_2209437
_publ_contact_author_address
;
Department of Chemistry
Faculty of Science
University of Zagreb
Horvatovac 102a
10000 Zagreb
Croatia
;
_publ_contact_author_email       ihalasz@chem.pmf.hr
_publ_contact_author_fax         '+385 1 4606401'
_publ_contact_author_name        'Ivan Halasz'
_publ_contact_author_phone       '+385 1 4606416'
_publ_section_title
;
 Methyl 4-<i>O</i>-pivaloyl-\b-<small>D</small>-xylopyranoside
;
_journal_coeditor_code           CF2030
_journal_date_accepted           2006-06-02
_journal_date_recd_electronic    2006-05-03
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2746
_journal_page_last               o2748
_journal_paper_category          EO
_journal_paper_doi               10.1107/S1600536806021052
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H20 O6'
_chemical_formula_moiety         'C11 H20 O6'
_chemical_formula_sum            'C11 H20 O6'
_chemical_formula_weight         248.27
_chemical_name_systematic
;
Methyl 4-<i>O</i>-pivaloyl-\b-<i>D</i>-xylopyranoside
;
_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                   6.1419(12)
_cell_length_b                   7.0145(13)
_cell_length_c                   31.244(4)
_cell_measurement_reflns_used    1582
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.9
_cell_volume                     1346.1(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Schakal99 (Keller, 1999)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur3 CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            5650
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         4.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.138
_refine_ls_extinction_coef       0.093(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0991P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                1254
_reflns_number_total             1728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2030.cif
_cod_data_source_block           I
_cod_database_code               2209437
_cod_database_fobs_code          2209437