Isopropyl 3-deoxy-α-<small>D</small>-<i>ribo</i>-hexopyranoside (isopropyl 3-deoxy-α-<small>D</small>-glucopyranoside): evaluating trends in structural parameters
Lin, Jieye; Oliver, Allen G.; Meredith, Reagan J.; Carmichael, Ian; Serianni, Anthony S.; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S205322962100749X

data_2022406
_publ_section_title
;
 Isopropyl 3-deoxy-\a-<small>D</small>-<i>ribo</i>-hexopyranoside
 (isopropyl 3-deoxy-\a-<small>D</small>-glucopyranoside): evaluating
 trends in structural parameters
;
_journal_coeditor_code           QF3048
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962100749X
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C9 H18 O5'
_chemical_formula_moiety         'C9 H18 O5'
_chemical_formula_sum            'C9 H18 O5'
_chemical_formula_weight         206.23
_chemical_name_systematic
;
Isopropyl 3-deoxy-\a-<it>D</it>-<i>ribo</i>-hexopyranoside
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.020(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7349(11)
_cell_length_b                   5.0575(4)
_cell_length_c                   16.0800(12)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.47
_cell_measurement_theta_min      3.69
_cell_volume                     1056.00(15)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020) and XP (Bruker, 2018)
;
_computing_publication_material
;
CIFTAB (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11702
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.836
_diffrn_reflns_theta_min         3.686
_diffrn_source                   'Incoatec micro-focus'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.7873
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       tablet
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.240
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 774 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.11(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0607P)^2^+0.4315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1889
_reflns_number_total             1976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3048sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2022406
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.939
_shelx_hkl_checksum              79174
_shelx_res_checksum              29739
_cod_database_fobs_code 2022406