Methyl 3-amino-3-<i>N</i>,4-<i>O</i>-carbonyl-2,3,6-trideoxy-α-<small>L</small>-<i>lyxo</i>-hexopyranoside
Mendlik, Matthew T.; Coleman, Robert S.; Qi, Guizhong; Lowary, Todd L.; McDonald, Robert; Acta Crystallographica Section E 62 (2006) o2490–o2492; doi:10.1107/S160053680601840X

data_2209238
_publ_section_title
;Methyl
 3-amino-3-<i>N</i>,4-<i>O</i>-carbonyl-2,3,6-trideoxy-\a-<small>L</small>-<i>lyxo</i>-hexopyranoside
;
_journal_coeditor_code           KP2023
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2490
_journal_page_last               o2492
_journal_paper_doi               10.1107/S160053680601840X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H13 N O4'
_chemical_formula_moiety         'C8 H13 N O4'
_chemical_formula_sum            'C8 H13 N O4'
_chemical_formula_weight         187.19
_chemical_melting_point          390
_chemical_name_systematic
;
methyl 3-amino-3-N,4-O-carbonyl-2,3,6-trideoxy-\a-L-lyxo-hexopyranoside
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2411(8)
_cell_length_b                   10.2928(16)
_cell_length_c                   16.760(3)
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.32
_cell_volume                     904.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector/PLATFORM'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6168
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.1378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                940
_reflns_number_total             1114
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2023.cif
_cod_data_source_block           I
_cod_original_cell_volume        904.1(2)
_cod_database_code               2209238
_cod_database_fobs_code          2209238