2-(<small>L</small>-Alanylamino)-<small>L</small>-butyric acid
Görbitz, Carl Henrik; Acta Crystallographica Section E 61 (2005) o3735–o3737; doi:10.1107/S1600536805032630

data_2207299
_publ_section_title
;
 2-(<small>L</small>-Alanylamino)-<small>L</small>-butyric acid
;
_journal_coeditor_code           LH6522
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3735
_journal_page_last               o3737
_journal_paper_doi               10.1107/S1600536805032630
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C7 H14 N2 O3'
_chemical_formula_moiety         'C7 H14 N2 O3'
_chemical_formula_sum            'C7 H14 N2 O3'
_chemical_formula_weight         174.20
_chemical_name_common
;
L-alanyl-L-2-aminobutyric acid
;
_chemical_name_systematic
;
2-(L-alanylamino)-L-butyric acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.233(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   15.665(5)
_cell_length_b                   5.470(2)
_cell_length_c                   17.147(7)
_cell_measurement_reflns_used    1396
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.25
_cell_volume                     1395.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7493
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.7762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.325
_refine_ls_extinction_coef       0.090(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2000)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0533P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                1596
_reflns_number_total             2752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6522.cif
_cod_data_source_block           I
_cod_original_cell_volume        1395.6(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2207299
_cod_database_fobs_code          2207299