<i>N</i>-(2-Carboxyethyl)-2,5-dideoxy-2,5-imino-<small>D</small>-mannonic acid [(3<i>R</i>,4<i>R</i>,5<i>R</i>)-1-(2-carboxyethyl)-3,4-dihydroxy-5-hydroxymethyl-<small>L</small>-proline]
Edgeley, David S.; Martínez, R. Fernando; Jenkinson, Sarah F.; Nash, Robert J.; Fleet, George W. J.; Thompson, Amber L.; Acta Crystallographica Section E 68 (2012) o2865–o2866; doi:10.1107/S1600536812037488

data_2236448
_publ_section_title
;
 <i>N</i>-(2-Carboxyethyl)-2,5-dideoxy-2,5-imino-<small>D</small>-mannonic
 acid
 [(3<i>R</i>,4<i>R</i>,5<i>R</i>)-1-(2-carboxyethyl)-3,4-dihydroxy-5-hydroxymethyl-<small>L</small>-proline]
;
_journal_coeditor_code           LH5524
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2865
_journal_page_last               o2866
_journal_paper_doi               10.1107/S1600536812037488
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H15 N1 O7'
_chemical_formula_moiety         'C9 H15 N1 O7'
_chemical_formula_sum            'C9 H15 N O7'
_chemical_formula_weight         249.22
_chemical_name_common
;
(3<i>R</i>,4<i>R</i>,5<i>R</i>)-1-(2-carboxyethyl)-3,4-dihydroxy-5-
hydroxymethyl-<i>L</i>-proline
;
_chemical_name_systematic
;
<i>N</i>-(2-Carboxyethyl)-2,5-dideoxy-2,5-imino-<i>D</i>-mannonic acid
;
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.52420(10)
_cell_length_b                   8.57070(10)
_cell_length_c                   14.3585(3)
_cell_measurement_reflns_used    1401
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1049.01(3)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_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  0.009
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18435
_diffrn_reflns_theta_full        27.467
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         5.326
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       19E1(2)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.0004353
_refine_ls_shift/su_mean         0.0000465
_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:
 24.6 39.9 23.9 10.2 2.48
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0615
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                1321
_reflns_number_total             1385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5524.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C9 H15 N1 O7'
_cod_database_code               2236448
_cod_database_fobs_code          2236448