Conformational disorder in the crystal structure of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-glucopyranoside (methyl β-chitobioside) methanol monosolvate.
Shit, Pradip; Tetrault, Timothy; Zhang, Wenhui; Yoon, Mi Kyung; Oliver, Allen G.; Serianni, Anthony S.; Acta crystallographica. Section C, Structural chemistry 80 (2024) 331–336; doi:10.1107/S2053229624005199

data_2312532
_publ_section_title
;
 Conformational disorder in the crystal structure of methyl
 2-acetamido-2-deoxy-&#x3b2;-D-glucopyranosyl-(1&#x2192;4)-2-acetamido-2-deoxy-&#x3b2;-D-glucopyranoside
 (methyl &#x3b2;-chitobioside) methanol monosolvate.
;
_journal_coeditor_code           DG3055
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              331
_journal_page_last               336
_journal_paper_doi               10.1107/S2053229624005199
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C17 H30 N2 O11, C H4 O'
_chemical_formula_moiety         'C17 H30 N2 O11, C H4 O'
_chemical_formula_sum            'C18 H34 N2 O12'
_chemical_formula_weight         470.47
_chemical_name_common
;
Methyl \b-chitobioside methanol monosolvate
;
_chemical_name_systematic
;Methyl 2-acetamido-2-deoxy-\b-<i>D</i>-glucopyranosyl-(1\\rightarrow4)-2-acetamido-2-deoxy-\b-<i>D</i>-glucopyranoside
methanol monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
FinalCif V123 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_cell_angle_alpha                90
_cell_angle_beta                 90.022(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.75990(10)
_cell_length_b                   14.3223(5)
_cell_length_c                   16.6515(5)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      71.9395
_cell_measurement_theta_min      2.6535
_cell_volume                     1135.18(6)
_computing_cell_refinement
;
SAINT (Bruker, 2023)
;
_computing_data_collection
;
APEX-4 (Bruker, 2023)
;
_computing_data_reduction
;
SAINT (Bruker, 2023)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
FinalCIF (Kratzert, 2023)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      260(2)
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_radiation_monochromator  'HELIOS Multi-layer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec Diamond micro-focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20006
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.661
_diffrn_reflns_theta_min         2.653
_diffrn_source_current           1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8252
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS2016; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.0431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                4410
_reflns_number_total             4462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3055sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2312532.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312532
_cod_database_fobs_code          2312532
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              51609
_shelx_res_checksum              48032