Interaction between maleic acid and <i>N</i>-<i>R</i>-furfurylamines: crystal structure of 2-methyl-<i>N</i>-[(5-phenylfuran-2-yl)methyl]propan-2-aminium (2<i>Z</i>)-3-carboxyacrylate and <i>N</i>-[(5-iodofuran-2-yl)methyl]-2-methylpropan-2-aminium (2<i>Z</i>)-3-carboxyprop-2-enoate
Kvyatkovskaya, Elisaveta A.; Zaytsev, Vladimir P.; Zubkov, Fedor I.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.; Acta Crystallographica Section E 73 (2017) 515–519; doi:10.1107/S2056989017003541

data_2242075
_publ_section_title
;
 Interaction between maleic acid and <i>N</i>-<i>R</i>-furfurylamines:
 crystal structure of
 2-methyl-<i>N</i>-[(5-phenylfuran-2-yl)methyl]propan-2-aminium
 (2<i>Z</i>)-3-carboxyacrylate and
 <i>N</i>-[(5-iodofuran-2-yl)methyl]-2-methylpropan-2-aminium
 (2<i>Z</i>)-3-carboxyprop-2-enoate
;
_journal_coeditor_code           HB7663
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              515
_journal_page_last               519
_journal_paper_doi               10.1107/S2056989017003541
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C15 H20 N O +, C4 H3 O4 -'
_chemical_formula_moiety         'C15 H20 N O +, C4 H3 O4 -'
_chemical_formula_sum            'C19 H23 N O5'
_chemical_formula_weight         345.38
_chemical_name_systematic
;
2-Methyl-<i>N</i>-[(5-phenylfuran-2-yl)methyl]propan-2-aminium
(2<i>Z</i>)-3-carboxyacrylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2015
_cell_angle_alpha                94.3870(10)
_cell_angle_beta                 94.5520(10)
_cell_angle_gamma                91.5780(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5177(4)
_cell_length_b                   9.8339(6)
_cell_length_c                   12.1951(7)
_cell_measurement_reflns_used    2186
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.47
_cell_measurement_theta_min      2.57
_cell_volume                     895.57(9)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14165
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.687
_diffrn_reflns_theta_min         2.078
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                3947
_reflns_number_total             6555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7663sup1.cif
_cod_data_source_block           I
_cod_database_code               2242075
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              94785
_shelx_res_checksum              6555
_shelxl_version_number           2014/6
_cod_database_fobs_code 2242075