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_2020795
_publ_section_title
;
 Diphenylalanine in tetrahydrofuran: a highly potent candidate for the
 development of novel nanomaterials
;
_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'
_atom_sites_solution_hydrogens   mixed
_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                   5.0827(3)
_cell_length_b                   16.7903(9)
_cell_length_c                   24.0532(12)
_cell_measurement_reflns_used    10537
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      60.432
_cell_measurement_theta_min      3.21
_cell_volume                     2052.70(19)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'PROTEUM2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
' Coot (Emsley et al., 2010), SwissPDBViewer (Guex & Peitsch, 1997)'
_computing_publication_material
; CHEMDRAW (Mills, 2006),  ORTEP-III (Burnett & Johnson, (1996),
 ORTEP-3 (Farrugia, 2012), POVRAY (Persistence of Vision, 2004)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker AXS D8 Venture'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10537
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         60.432
_diffrn_reflns_theta_min         3.210
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_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         0.252
_refine_diff_density_min         -0.183
_refine_ls_abs_structure_details
;
 Flack x determined using 966 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+1.4119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                2526
_reflns_number_total             2770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3197sup1.cif
_cod_data_source_block           299K
_cod_database_code               2020795
_cod_database_fobs_code          2020795
_shelx_hkl_checksum              46321
_shelx_res_checksum              1832
_shelxl_version_number           2.014