Ethyl 3-(5-amino-4-cyano-1-imidazolyl-amino)-2-butenoate: an example of a combined inter- and intramolecular bifurcated hydrogen bond
Booth, B. L.; Pritchard, R. G.; Freitas, A. P.; Proença, M. F. J. R. P.; Acta Crystallographica Section C 49 (1993) 1695–1696; doi:10.1107/S0108270193002938

data_2001414
_publ_section_title
;
 Ethyl 3-(5-amino-4-cyano-1-imidazolyl-amino)-2-butenoate: an example
 of a combined inter- and intramolecular bifurcated hydrogen bond
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1695
_journal_page_last               1696
_journal_paper_doi               10.1107/S0108270193002938
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H13 N5 O2'
_chemical_formula_sum            'C10 H13 N5 O2'
_chemical_formula_weight         235.24
_chemical_name_systematic
;
 Ethyl 3-(5-amino-4-cyano-1-imidazolylamino)but-2-enoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.619(5)
_cell_length_b                   14.587(8)
_cell_length_c                   12.024(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      14.49
_cell_volume                     2429.3(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'TEXSAN PROCESS (MSC, 1985)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material
'TEXSAN FINISH (MSC, 1985). Literature survey: CSSR (1984).'
_computing_structure_refinement  'TEXSAN LS (MSC, 1985)'
_computing_structure_solution    'TEXSAN MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC-6S
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2305
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        -1.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0881
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       rods
_exptl_crystal_F_000             992.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.22802
_refine_diff_density_min         0.10781
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.448
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         0.0119
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0410
_reflns_number_observed          1041
_reflns_number_total             2210
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1047.cif
_cod_data_source_block           al1047_structure_1_of_1
_cod_original_cell_volume        2429.0(10)
_cod_original_sg_symbol_H-M      'C 2/c                  '
_cod_database_code               2001414