Asymmetric synthesis of the stereoisomers of 2-amino-5-carboxymethyl-cyclopentane-1-carboxylate.
Urones, Julio G.; Garrido, Narciso M.; Díez, David; El Hammoumi, Mohamed M.; Dominguez, Sara H.; Antonio Casaseca, J.; Davies, Stephen G.; Smith, Andrew D.; Organic & biomolecular chemistry 2 (2004) 364–372; doi:10.1039/b313386a

data_7151600
_publ_section_title
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 Asymmetric synthesis of the stereoisomers of
 2-amino-5-carboxymethyl-cyclopentane-1-carboxylate.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              364
_journal_page_last               372
_journal_paper_doi               10.1039/b313386a
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C25 H31 N O4'
_chemical_formula_weight         409.51
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0640(10)
_cell_length_b                   13.9610(10)
_cell_length_c                   9.1430(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2305.8(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       CRYSOM
_computing_data_reduction        XRAY80
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Seifert XRD 3003 SC'
_diffrn_measurement_method       2theta-omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2087
_diffrn_reflns_theta_max         65.35
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             880
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.7
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(42)
_refine_ls_extinction_coef       0.0467(25)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+0.2319P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1272
_refine_ls_wR_factor_obs         0.1210
_reflns_number_observed          1934
_reflns_number_total             2087
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b313386a.txt
_cod_data_source_block           testr
_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 
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_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7151600