Isopropyl 2,5-anhydro-6-azido-3,6-dideoxy-<small>D</small>-<i>xylo</i>-hexonate
Watkin, David J.; Watterson, Mark; Tranter, George E.; Edwards, Alison A.; Fleet, George W. J.; Acta Crystallographica Section E 62 (2006) o363–o365; doi:10.1107/S1600536805042133

data_2207736
_publ_section_title
;
 Isopropyl
 2,5-anhydro-6-azido-3,6-dideoxy-<small>D</small>-<i>xylo</i>-hexonate
;
_journal_coeditor_code           CF6481
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o363
_journal_page_last               o365
_journal_paper_doi               10.1107/S1600536805042133
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H15 N3 O4'
_chemical_formula_moiety         'C9 H15 N3 O4'
_chemical_formula_sum            'C9 H15 N3 O4'
_chemical_formula_weight         229.24
_chemical_name_systematic
;
Isopropyl 2,5-anhydro-6-azido-3,6-dideoxy-D-xylo-hexonate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4778(7)
_cell_length_b                   11.0701(13)
_cell_length_c                   18.2529(15)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    190
_cell_measurement_theta_max      44
_cell_measurement_theta_min      21
_cell_volume                     1106.9(2)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS, (Straver, 1992)'
_computing_data_reduction        'RC93 (Watkin <i>et al.</i>,  1994)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius Mach3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1335
_diffrn_reflns_theta_full        73.875
_diffrn_reflns_theta_max         73.875
_diffrn_reflns_theta_min         4.672
_diffrn_standards_decay_%        2.17
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       159(14)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000532
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^)+(0.07P)^2^+0.57P], where P= [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1042
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1329
_reflns_number_total             1335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6481.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207736
_cod_database_fobs_code          2207736