(2<i>E</i>,4<i>E</i>)-2-Cyano-5-dipropylamino-<i>N</i>,<i>N</i>-dimethylpenta-2,4-dienamide
Zhou, Xian-Feng; Du, Xiao-Hua; Acta Crystallographica Section E 68 (2012) o1311–; doi:10.1107/S1600536812013797

data_2234585
_publ_section_title
;
 (2<i>E</i>,4<i>E</i>)-2-Cyano-5-dipropylamino-<i>N</i>,<i>N</i>-dimethylpenta-2,4-dienamide
;
_journal_coeditor_code           FB2241
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1311
_journal_paper_doi               10.1107/S1600536812013797
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H23 N3 O'
_chemical_formula_moiety         'C14 H23 N3 O'
_chemical_formula_sum            'C14 H23 N3 O'
_chemical_formula_weight         249.35
_chemical_melting_point_gt       343
_chemical_melting_point_lt       345
_chemical_name_systematic
;
(2<i>E</i>,4<i>E</i>)-2-Cyano-5-dipropylamino-<i>N</i>,<i>N</i>-
dimethylpenta-2,4-dienamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.768(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0177(6)
_cell_length_b                   14.0654(9)
_cell_length_c                   12.9008(8)
_cell_measurement_reflns_used    7731
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.36
_cell_volume                     1519.63(17)
_computing_cell_refinement       '<i>PROCESS-AUTO</i> (Rigaku, 2006)'
_computing_data_collection       '<i>PROCESS-AUTO</i> (Rigaku, 2006)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3</i> for Windows (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement
'<i>JANA2006</i> (Petricek <i>et al.</i>, 2006)'
_computing_structure_solution
'<i>SIR97</i> (Altomare <i>et al.</i> , 1999)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14122
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.0896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       21E3(2)
_refine_ls_extinction_method
'B--C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    93
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0082
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1412
_reflns_number_total             3321
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fb2241.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234585
_cod_database_fobs_code          2234585