(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylic acid [(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-3,4-dihydroxy-5-(hydroxymethyl)proline]
Best, Daniel; Jenkinson, Sarah F.; Thompson, Amber L.; Watkin, David J.; Wilson, Francis X.; Nash, Robert J.; Fleet, George W. J.; Acta Crystallographica Section E 65 (2009) o2418–o2419; doi:10.1107/S1600536809035636

data_2223476
_publ_section_title
;(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylic
 acid
 [(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-3,4-dihydroxy-5-(hydroxymethyl)proline]
;
_journal_coeditor_code           LH2896
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2418
_journal_page_last               o2419
_journal_paper_doi               10.1107/S1600536809035636
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H11 N O5'
_chemical_formula_moiety         'C6 H11 N1 O5'
_chemical_formula_sum            'C6 H11 N O5'
_chemical_formula_weight         177.16
_chemical_name_common
;
[(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-3,4-dihydroxy-5-
(hydroxymethyl)proline]
;
_chemical_name_systematic
;
(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-3,4-Dihydroxy-5-
(hydroxymethyl)pyrrolidine-2-carboxylic acid
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.90
_cell_angle_alpha                102.836(2)
_cell_angle_beta                 104.776(2)
_cell_angle_gamma                102.8244(19)
_cell_formula_units_Z            1
_cell_length_a                   5.4160(2)
_cell_length_b                   5.8236(3)
_cell_length_c                   6.6006(3)
_cell_measurement_reflns_used    696
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     187.504(15)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2314
_diffrn_reflns_theta_full        26.636
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         5.620
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             94
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         834
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.0000793
_refine_ls_shift/su_mean         6.0622234
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 22.5 35.8 21.7 10.1 2.91
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0660
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                814
_reflns_number_total             834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2896.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C6 H11 N1 O5'
_cod_database_code               2223476
_cod_database_fobs_code          2223476