An exceptional series of phase transitions in hydrophobic amino acids with linear side chains
Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav; IUCrJ 3 (2016) –; doi:10.1107/S2052252516010472

data_1543858
_publ_section_title
;
 An exceptional series of phase transitions in hydrophobic amino acids
 with linear side chains
;
_journal_coeditor_code           ED5010
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252516010472
_journal_volume                  3
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C4 H9 N O2'
_chemical_formula_sum            'C4 H9 N O2'
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_chemical_name_common            'L-aminobutanoic acid'
_chemical_name_systematic
;
 S-2-aminobutanoic acid
;
_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  'I 2y'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 100.201(2)
_cell_angle_gamma                90
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_cell_length_c                   43.103(3)
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_cell_measurement_temperature    190(2)
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_cell_measurement_theta_min      2.28
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Vantage single crystal CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.78
_exptl_crystal_size_min          0.06
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_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.6963P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
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_cod_original_cell_volume        2126.4(3)
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