Methyl 2,4-anhydro-5-azido-5,6-dideoxy-<small>L</small>-altronate
Watkin, David J.; Johnson, Stephen W.; Jones, John H.; Fleet, George W. J.; Acta Crystallographica Section E 60 (2004) o1609–o1610; doi:10.1107/S1600536804019968

data_2204176
_publ_section_title
;
 Methyl 2,4-anhydro-5-azido-5,6-dideoxy-<small>L</small>-altronate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1609
_journal_page_last               o1610
_journal_paper_doi               10.1107/S1600536804019968
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C7 H11 N3 O4'
_chemical_formula_moiety         'C7 H11 N3 O4'
_chemical_formula_sum            'C7 H11 N3 O4'
_chemical_formula_weight         201.18
_chemical_name_systematic
;
Methyl 2,4-anhydro-5-azido-5,6-dideoxy-L-altronate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.084(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6318(2)
_cell_length_b                   9.8575(5)
_cell_length_c                   10.6310(6)
_cell_measurement_reflns_used    1439
_cell_measurement_temperature    185
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     485.07(4)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      185
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4689
_diffrn_reflns_theta_full        30.048
_diffrn_reflns_theta_max         31.966
_diffrn_reflns_theta_min         5.290
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       plate
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0050
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000205
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F)+(0.034P)^2^+0.093P], where P = (max(F~o~^2^,0)+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0954
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1733
_reflns_number_total             1733
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            hb6077.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2204176
_cod_database_fobs_code          2204176