Crystal Structure of (2R,3R)-Tartaric Acid Complex of (R)-Nipecotic Acid Ethyl Ester
KIMINO, Taira; FUJII, Isao; X-ray Structure Analysis Online 26 (2010) 11–; doi:10.2116/xraystruct.26.11

data_1551767
_publ_section_title
;
 Crystal Structure of (2R,3R)-Tartaric Acid Complex of (R)-Nipecotic Acid
 Ethyl Ester
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              11
_journal_paper_doi               10.2116/xraystruct.26.11
_journal_volume                  26
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 H16 N O2, C4 H5 O6'
_chemical_formula_sum            'C12 H21 N O8'
_chemical_formula_weight         307.30
_chemical_name_common
'(R)-nipecotic acid ethyl ester (R,R)-tartaric acid'
_chemical_name_systematic
'(R)-nipecotic acid ethyl ester (R,R)-tartaric acid'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2837(9)
_cell_length_b                   25.437(6)
_cell_length_c                   7.2880(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(4)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      28
_cell_volume                     1535.7(4)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(3)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '2\q-\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'tube sealed'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0029
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1853
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        74.82
_diffrn_reflns_theta_max         74.82
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       0.0043(6)
_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_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.4880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                1581
_reflns_number_total             1844
_reflns_threshold_expression     >2\s(i)
_cod_data_source_file            26_11_1.cif
_cod_data_source_block           RR-TART+R-NIPECOTIC_ACID__ETHYL_ESTER
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_database_code               1551767