Crystal Structure of L-(S)-Tryptophane D-(R)-mandelate 1.5H2O
FUJII, Isao; X-ray Structure Analysis Online 25 (2009) 35–; doi:10.2116/xraystruct.25.35

data_1551798
_publ_section_title
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 Crystal Structure of L-(S)-Tryptophane D-(R)-mandelate 1.5H2O
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_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              35
_journal_paper_doi               10.2116/xraystruct.25.35
_journal_volume                  25
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_compound_source        'see text'
_chemical_formula_moiety         '(C11 H12 N2 O2), (C8 H8 O3), 1.5(H2 O)'
_chemical_formula_sum            'C19 H23 N2 O6.5'
_chemical_formula_weight         383.40
_chemical_name_common            'L-(S)-Tryptophane-D-(R)-Mandelate 1.5H2O'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.483(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.997(2)
_cell_length_b                   5.8823(8)
_cell_length_c                   9.8717(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      35
_cell_measurement_theta_min      28
_cell_volume                     1863.3(3)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2246
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        -0.04
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.0051(4)
_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   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2121
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.3228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                2012
_reflns_number_total             2120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            25_35_1.cif
_cod_data_source_block           TRPMAN
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C19 H23 N2 O6.50'
_cod_database_code               1551798