Observation of the Preferential Enrichment Phenomenon for Essential α-Amino Acids with a Racemic Crystal Structure
Iwama, Sekai; Horiguchi, Masahiro; Sato, Hiroyasu; Uchida, Yoshiaki; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui; Crystal Growth & Design 10 (2010) 2668–; doi:10.1021/cg100152c

data_4501604
_publ_section_title
;
 Observation of the Preferential Enrichment Phenomenon for Essential
 \a-Amino Acids with a Racemic Crystal Structure
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2668
_journal_paper_doi               10.1021/cg100152c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C6 H13 N O2 '
_chemical_formula_sum            'C6 H13 N O2'
_chemical_formula_weight         131.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.471(6)
_cell_angle_beta                 96.760(8)
_cell_angle_gamma                86.579(7)
_cell_formula_units_Z            2
_cell_length_a                   13.9853(15)
_cell_length_b                   5.3995(14)
_cell_length_c                   5.154(4)
_cell_measurement_reflns_used    2663
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      4.1
_cell_volume                     359.6(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3496
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             144.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1636
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          2.1070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                1240
_reflns_number_total             1636
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg100152c_si_003.cif
_cod_data_source_block           '_DL-leu'
_cod_original_formula_sum        'C6 H13 N O2 '
_cod_database_code               4501604