2,5-Anhydro-<i>N</i>-benzyl-2-<i>C</i>-methyl-<small>D</small>-arabinonamide [(2<i>S</i>,3<i>R</i>,4<i>R</i>)-<i>N</i>-benzyl-3,4-dihydroxy-2-methyltetrahydrofuran-2-carboxamide]
Cox, Daniel J.; Håkansson, Anders E.; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 63 (2007) o574–o576; doi:10.1107/S1600536806055322

data_2212280
_publ_section_title
;2,5-Anhydro-<i>N</i>-benzyl-2-<i>C</i>-methyl-<small>D</small>-arabinonamide
 [(2<i>S</i>,3<i>R</i>,4<i>R</i>)-<i>N</i>-benzyl-3,4-dihydroxy-2-methyltetrahydrofuran-2-carboxamide]
;
_journal_coeditor_code           LH2277
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o574
_journal_page_last               o576
_journal_paper_doi               10.1107/S1600536806055322
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H17 N1 O4'
_chemical_formula_moiety         'C13 H17 N1 O4'
_chemical_formula_sum            'C13 H17 N O4'
_chemical_formula_weight         251.28
_chemical_name_common
;
2,5-Anhydro-N-benzyl-2-C-methyl-D-arabinonamide
;
_chemical_name_systematic
;
(2S,3R,4R)-N-benzyl-3,4-dihydroxy-2-methyltetrahydrofuran-2-carboxamide
;
_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
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6899(2)
_cell_length_b                   11.3507(4)
_cell_length_c                   18.5291(9)
_cell_measurement_reflns_used    1482
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1196.69(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_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 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5880
_diffrn_reflns_theta_full        25.545
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         5.192
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.99
_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    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000314
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.03P)^2^ + 0.15P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0869
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1249
_reflns_number_total             1575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2277.cif
_cod_data_source_block           3
_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_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C13 H17 N1 O4'
_cod_database_code               2212280
_cod_database_fobs_code          2212280