<i>N</i>-(<small>L</small>-2-Aminobutyryl)-<small>L</small>-alanine and 2-(<small>L</small>-alanylamino)-<small>L</small>-butyric acid 0.33-hydrate
Görbitz, Carl Henrik; Acta Crystallographica Section C 58 (2002) o533–o536; doi:10.1107/S0108270102011691

data_2012875
_publ_section_title
;
 <i>N</i>-(<small>L</small>-2-Aminobutyryl)-<small>L</small>-alanine
 and 2-(<small>L</small>-alanylamino)-<small>L</small>-butyric acid
 0.33-hydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o533
_journal_page_last               o536
_journal_paper_doi               10.1107/S0108270102011691
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C7 H14 N2 O3 , 0.33H2 O'
_chemical_formula_sum            'C7 H14.66 N2 O3.33'
_chemical_formula_weight         180.21
_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
_cell_angle_beta                 113.5050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   15.4292(5)
_cell_length_b                   5.4602(2)
_cell_length_c                   18.1320(6)
_cell_measurement_reflns_used    7806
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      2.23
_cell_volume                     1400.81(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_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      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \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  0.030
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19775
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          1.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.265
_refine_ls_abs_structure_details 'Flack (1983), with 3916 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.6(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         10606
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                7926
_reflns_number_total             10606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1209.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012875
_cod_database_fobs_code          2012875