<small>L</small>-Leucylglycylglycine
Ootaki, Masanori; Nawa, Yukino; Hiroi, Tomoko; Matsui, Hiroaki; Sugawara, Yoko; Acta Crystallographica Section E 69 (2013) o660–; doi:10.1107/S1600536813008490

data_2237900
_publ_section_title
;
 <small>L</small>-Leucylglycylglycine
;
_journal_coeditor_code           IS5257
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o660
_journal_paper_doi               10.1107/S1600536813008490
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H19 N3 O4'
_chemical_formula_moiety         'C10 H19 N3 O4'
_chemical_formula_sum            'C10 H19 N3 O4'
_chemical_formula_weight         245.28
_chemical_name_common
;
2-{2-[(2<i>R</i>)-2-Amino-4-methylpentanamido]acetamido}acetic acid
;
_chemical_name_systematic
;
<i>L</i>-Leucylglycylglycine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.391(5)
_cell_length_b                   11.742(10)
_cell_length_c                   19.975(16)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.6
_cell_volume                     1264.4(19)
_computing_cell_refinement       'CrystalClear (Rigaku, 2006)'
_computing_data_collection       'CrystalClear (Rigaku, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and <i>Yadokari-XG 2009</i> (Kabuto <i>et
al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detecter'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite monochromator'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9374
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block Rod'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2200
_reflns_number_total             2887
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5257.cif
_cod_data_source_block           I
_cod_database_code               2237900
_cod_database_fobs_code          2237900