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_2242076
_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          'C9 H15 I N O +, C4 H3 O4 -'
_chemical_formula_moiety         'C9 H15 I N O +, C4 H3 O4 -'
_chemical_formula_sum            'C13 H18 I N O5'
_chemical_formula_weight         395.18
_chemical_name_systematic
;
<i>N</i>-[(5-Iodofuran-2-yl)methyl]-2-methylpropan-2-aminium
(2<i>Z</i>)-3-carboxyprop-2-enoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2015
_cell_angle_alpha                90
_cell_angle_beta                 93.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7501(12)
_cell_length_b                   28.272(6)
_cell_length_c                   9.6402(19)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3.5
_cell_volume                     1564.8(6)
_computing_cell_refinement
;
<i>iMosflm</i> (Battye <i>et al.</i>, 2011)
;
_computing_data_collection
;
<i>Automar</i> (MarXperts, 2015)
;
_computing_data_reduction
;
<i>iMosflm</i> (Battye <i>et al.</i>, 2011)
;
_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      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21875
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.446
_diffrn_reflns_theta_min         3.494
_exptl_absorpt_coefficient_mu    4.691
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>Scala</i>; Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.208
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015a)
;
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0377P)^2^+3.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2714
_reflns_number_total             3146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7663sup1.cif
_cod_data_source_block           II
_cod_database_code               2242076
_shelx_estimated_absorpt_t_min   0.561
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              57472
_shelx_res_checksum              51652
_shelxl_version_number           2014/6
_cod_database_fobs_code 2242076