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_2312743
_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          'C20 H20 N O2 +, Cl -, C2 H4 O2'
_chemical_formula_moiety         'C20 H20 N O2 +, Cl -, C2 H4 O2'
_chemical_formula_sum            'C22 H24 Cl N O4'
_chemical_formula_weight         401.87
_chemical_name_systematic
;
(1-Carboxy-2-phenylethyl)(naphthalen-2-ylmethyl)azanium chloride
acetic acid monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.058(5)
_cell_length_b                   14.786(5)
_cell_length_c                   26.482(14)
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.410
_cell_measurement_theta_min      1.731
_cell_volume                     1981(2)
_computing_cell_refinement
;
<i>XDS</i> (Kabsch, 2010)
;
_computing_data_collection
;
<i>MXCuBE</i> (Gabadinho <i>et al.</i>,  2010)
;
_computing_data_reduction
;
<i>XDS</i> (Kabsch, 2010)
;
_computing_molecular_graphics
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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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SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
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SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless \f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79986
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44647
_diffrn_reflns_theta_full        28.680
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.731
_diffrn_source                   LNLS-MX2
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7963
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;
(<i>XDS</i>; Kabsch, 2010)
;
_exptl_crystal_colour            'clear whiteish white'
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_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.463
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1159 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.085
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_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1152P)^2^+0.6729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                3267
_reflns_number_total             3952
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           pn_hcl
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_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              86111
_shelx_res_checksum              33516
_cod_database_fobs_code 2312743