<i>N</i>-(2-Acetamido-2-deoxy-β-<small>D</small>-glucopyranosyl)-<i>N</i>-(3-azidopropyl)-<i>O</i>-methylhydroxylamine
Munneke, Stefan; Stocker, Bridget L.; Timmer, Mattie S. M.; Gainsford, Graeme J.; Acta Crystallographica Section E 72 (2016) 340–342; doi:10.1107/S2056989016002164

data_2241558
_publ_section_title
;
 <i>N</i>-(2-Acetamido-2-deoxy-\b-<small>D</small>-glucopyranosyl)-<i>N</i>-(3-azidopropyl)-<i>O</i>-methylhydroxylamine
;
_journal_coeditor_code           LH5798
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              340
_journal_page_last               342
_journal_paper_doi               10.1107/S2056989016002164
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H23 N5 O6'
_chemical_formula_moiety         'C12 H23 N5 O6'
_chemical_formula_sum            'C12 H23 N5 O6'
_chemical_formula_weight         333.35
_chemical_name_systematic
<i>N</i>-(2-Acetamido-2-deoxy-\b-<i>D</i>-glucopyranosyl)-<i>N</i>-(3-azidopropyl)-<i>O</i>-methylhydroxylamine
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 118.181(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5605(18)
_cell_length_b                   4.7386(3)
_cell_length_c                   14.140(2)
_cell_measurement_reflns_used    2327
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.2780
_cell_measurement_theta_min      3.6870
_cell_volume                     800.9(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2012 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6061
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         66.56
_diffrn_reflns_theta_min         3.5461
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.5660
_exptl_crystal_size_mid          0.1391
_exptl_crystal_size_min          0.0167
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.315
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 619 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.2(4)
_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     221
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1194P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                2073
_reflns_number_total             2355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5798sup1.cif
_cod_data_source_block           I
_cod_database_code               2241558
_cod_database_fobs_code          2241558
_shelx_hkl_checksum              44320
_shelx_res_checksum              9144
_shelxl_version_number           2014/6