1-(Methyl-α-<small>D</small>-glucopyranosid-6-yl)-3-vinylimidazolium iodide dimethylformamide monosolvate
Lambrecht, Sina; Villinger, Alexander; Jopp, Stefan; IUCrData 7 (2022) x220265–; doi:10.1107/S2414314622002656

data_1566594
_publ_section_title
;
 1-(Methyl-\a-<small>D</small>-glucopyranosid-6-yl)-3-vinylimidazolium
 iodide dimethylformamide monosolvate
;
_journal_coeditor_code           VM4051
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x220265
_journal_paper_doi               10.1107/S2414314622002656
_journal_volume                  7
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C12 H19 N2 O5 +, I -, C3 H7 N O'
_chemical_formula_moiety         'C12 H19 N2 O5 +, I -, C3 H7 N O'
_chemical_formula_sum            'C15 H26 I N3 O6'
_chemical_formula_weight         471.29
_chemical_name_common
;
1-(Methyl-\a-<i>D</i>-glucopyranosid-6-yl)-3-vinylimidazolium iodide
dimethylformamide monosolvate
;
_chemical_name_systematic
;
3-Ethenyl-1-(methyl-\a-<i>D</i>-glucopyranosid-6-yl)imidazolium iodide
dimethylformamide 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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.833(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.816(2)
_cell_length_b                   7.0106(15)
_cell_length_c                   13.169(3)
_cell_measurement_reflns_used    7185
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.13
_cell_measurement_theta_min      3.23
_cell_volume                     955.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)'
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker  Kappa APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17430
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.996
_diffrn_reflns_theta_min         3.798
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.439
_refine_ls_abs_structure_details
;
 Refined as an inversion twin, 2815 Friedel pairs.
;
_refine_ls_abs_structure_Flack   0.006(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         6072
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                5626
_reflns_number_total             6072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4051sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        955.7(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1566594
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              44556
_shelx_res_checksum              69828
_cod_database_fobs_code 1566594