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_4501605
_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         'C3 H7 N O2 '
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.09
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.0067(16)
_cell_length_b                   6.0290(6)
_cell_length_c                   5.8318(6)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.4
_cell_volume                     422.15(8)
_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    SIR2004
_diffrn_ambient_temperature      293.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.079
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3795
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             192.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     57
_refine_ls_number_reflns         526
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                364
_reflns_number_total             526
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg100152c_si_004.cif
_cod_data_source_block           '_sc0565_rt_proc'
_cod_original_formula_sum        'C3 H7 N O2 '
_cod_database_code               4501605