Hydrophobic dipeptides: the final piece in the puzzle
Görbitz, Carl Henrik; Acta Crystallographica Section B 74 (2018) 311–318; doi:10.1107/S2052520618007151

data_2108253
_publ_section_title
;
 Hydrophobic dipeptides: the final piece in the puzzle
;
_journal_coeditor_code           AW5008SUP1
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              311
_journal_page_last               318
_journal_paper_doi               10.1107/S2052520618007151
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C11 H22 N2 O3, C2 H3 N'
_chemical_formula_sum            'C13 H25 N3 O3'
_chemical_formula_weight         271.36
_chemical_name_common            L-Val-L-Leu
_chemical_name_systematic
;
(S)-2-((S)-2-Amino-3-methyl-butyrylamino)-4-methyl-pentanoic acid
acetonitrile solvate
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   21.406(8)
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_computing_cell_refinement       'APEX2 (Bruker, 2014)'
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_diffrn_measured_fraction_theta_max 0.979
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'Bruker D8 Venture with Photon 100 CMOS detector'
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'Sets of exposures each taken over 0.5\% \w rotation'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
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_diffrn_reflns_theta_max         20.792
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_exptl_absorpt_coefficient_mu    0.083
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.01
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_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.093(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.632
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                903
_reflns_number_total             1572
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_database_code               2108253
_cod_database_fobs_code          2108253
_shelx_res_checksum              95022
_shelx_hkl_checksum              93941