Conformational versatility among crystalline solids of L-phenylalanine derivatives.
Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625000269

data_2312744
_publ_section_title
;
 Conformational versatility among crystalline solids of L-phenylalanine
 derivatives.
;
_journal_coeditor_code           ZO3057
_journal_issue                   2
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625000269
_journal_volume                  81
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Na (H2 O1)4] (C20 H18 N O2), H2 O'
_chemical_formula_moiety         'H8 Na O4 +, C20 H18 N O2 -, H2 O'
_chemical_formula_sum            'C20 H28 N Na O7'
_chemical_formula_weight         417.42
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquasodium(I)-di-\m-aqua]
2-[(naphthalen-2-ylmethyl)amino]-3-phenylpropanoate monohydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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_cell_length_b                   6.9470(4)
_cell_length_c                   22.583(3)
_cell_measurement_reflns_used    11726
_cell_measurement_temperature    100.0(10)
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_cell_measurement_theta_min      2.895
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_computing_cell_refinement
;
<i>XDS</i> (Kabsch, 2010)
;
_computing_data_collection
;
<i>MXCuBE</i> (Gabadinho <i>et al.</i>,  2010)
;
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<i>XDS</i> (Kabsch, 2010)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
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_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless \f scans'
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;
(<i>XDS</i>; Kabsch, 2010)
;
_exptl_crystal_colour            'clear whiteish white'
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Flack <i>x</i> determined using 2153 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.10(18)
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0614P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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