Diphenylalanine in tetrahydrofuran: a highly potent candidate for the development of novel nanomaterials
Georgilis, Evangelos; Gessmann, Renate; Mitraki, Anna; Petratos, Kyriacos; Acta Crystallographica Section C 73 (2017) 447–450; doi:10.1107/S2053229617006830

data_2020794
_publ_contact_author             'Gessmann, Renate'
_publ_section_title
;
 Diphenylalanine in tetrahydrofuran: a highly potent candidate for the
 development of novel nanomaterials
;
_journal_coeditor_code           KU3197
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              447
_journal_page_last               450
_journal_paper_doi               10.1107/S2053229617006830
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H20 N2 O3, C4 H8 O1'
_chemical_formula_moiety         'C18 H20 N2 O3, C4 H8 O1'
_chemical_formula_sum            'C22 H28 N2 O4'
_chemical_formula_weight         384.46
_chemical_name_common
;
Di-<i>L</i>-phenylalanine tetrahydrofuran monosolvate
;
_chemical_name_systematic
;
2-(2-Azaniumyl-3-phenylpropanamido)-3-phenylpropanoate tetrahydrofuran
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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0591(3)
_cell_length_b                   16.7533(9)
_cell_length_c                   23.5587(13)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.025
_cell_measurement_theta_min      3.237
_cell_volume                     1996.76(19)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'PROTEUM2 (Bruker, 2008)'
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_computing_molecular_graphics
;
COOT (Emsley et al., 2010) and SwissPDBViewer (Guex & Peitsch, 1997)
;
_computing_publication_material
;
CHEMDRAW (Mills, 2006), ORTEPIII (Burnett & Johnson, (1996),
ORTEP-3 (Farrugia, 2012) and POV-Ray (Persistence of Vision Pty, 2004)
;
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.990
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_diffrn_measurement_method       '\w and \f scans'
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_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.025
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_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.515
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1558 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0811P)^2^+0.8254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
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_cod_database_code               2020794
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