<i>rac</i>-Ethyl (2<i>Z</i>)-3-{2-[(<i>Z</i>)-4-ethoxy-4-oxobut-2-en-2-ylamino]cyclohexylamino}but-2-enoate
Harrad, Mohamed Anoir; Boualy, Brahim; Ali, Mustapha Ait; Firdoussi, Larbi El; Rizzoli, Corrado; Acta Crystallographica Section E 67 (2011) o1269–o1270; doi:10.1107/S1600536811015248

data_2229989
_publ_section_title
;
 <i>rac</i>-Ethyl
 (2<i>Z</i>)-3-{2-[(<i>Z</i>)-4-ethoxy-4-oxobut-2-en-2-ylamino]cyclohexylamino}but-2-enoate
;
_journal_coeditor_code           GK2371
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1269
_journal_page_last               o1270
_journal_paper_doi               10.1107/S1600536811015248
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H30 N2 O4'
_chemical_formula_moiety         'C18 H30 N2 O4'
_chemical_formula_sum            'C18 H30 N2 O4'
_chemical_formula_weight         338.44
_chemical_name_systematic
;
<i>rac</i>-Ethyl (2<i>Z</i>)-3-{2-[(<i>Z</i>)-4-ethoxy-
4-oxobut-2-en-2-ylamino]cyclohexylamino}but-2-enoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.904(6)
_cell_angle_beta                 109.222(6)
_cell_angle_gamma                114.048(5)
_cell_formula_units_Z            4
_cell_length_a                   11.1424(9)
_cell_length_b                   12.7445(6)
_cell_length_c                   16.3298(11)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      18.40
_cell_volume                     1969.1(3)
_computing_cell_refinement       '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_data_collection       '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_data_reduction        '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and <i>SCHAKAL97</i>
(Keller, 1997)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PARST95</i> (Nardelli, 1995)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0055
_diffrn_reflns_av_sigmaI/netI    0.0083
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7461
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.135
_refine_ls_extinction_coef       0.0100(5)
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7189
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                5826
_reflns_number_total             7189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2371.cif
_cod_data_source_block           I
_cod_database_code               2229989
_cod_database_fobs_code          2229989