Crystal structure and hydrogen bonding in <i>N</i>-(1-deoxy-β-<small>D</small>-fructopyranos-1-yl)-2-aminoisobutyric acid
Mossine, Valeri V.; Barnes, Charles L.; Mawhinney, Thomas P.; Acta Crystallographica Section E 74 (2018) 72–77; doi:10.1107/S2056989017018060

data_2242349
_publ_section_title
;
 Crystal structure and hydrogen bonding in
 <i>N</i>-(1-deoxy-\b-<small>D</small>-fructopyranos-1-yl)-2-aminoisobutyric
 acid
;
_journal_coeditor_code           ZS2396
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1107/S2056989017018060
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H19 N O7'
_chemical_formula_moiety         'C10 H19 N O7'
_chemical_formula_sum            'C10 H19 N O7'
_chemical_formula_weight         265.26
_chemical_name_common
;
<i>N</i>-(1-Deoxy-\b-<i>D</i>-fructopyranos-1-yl)-2-aminoisobutyric acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                87.766(3)
_cell_angle_beta                 86.330(4)
_cell_angle_gamma                82.042(4)
_cell_formula_units_Z            2
_cell_length_a                   5.8008(19)
_cell_length_b                   9.636(3)
_cell_length_c                   10.676(4)
_cell_measurement_reflns_used    4131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.8
_cell_volume                     589.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 1998)
;
_computing_data_collection
;
APEX2 (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.620
_diffrn_reflns_theta_min         1.912
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       Plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.220
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2254 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0439P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                4927
_reflns_number_total             5160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2396sup1.cif
_cod_data_source_block           I
_cod_database_code               2242349
_cod_database_fobs_code          2242349
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              26465
_shelx_res_checksum              54333