(2<i>E</i>)-<i>N</i>-(2-Iodo-4,6-dimethylphenyl)-2-methylbut-2-enamide
Hughes, David L.; McDermott, Michael C.; Stephenson, G. Richard; Walkington, Andrew J.; Acta Crystallographica Section C 64 (2008) o7–o9; doi:10.1107/S0108270107056016

data_2016397
_publ_section_title
;
 (2<i>E</i>)-<i>N</i>-(2-Iodo-4,6-dimethylphenyl)-2-methylbut-2-enamide
;
_journal_coeditor_code           LN3060
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o7
_journal_page_last               o9
_journal_paper_doi               10.1107/S0108270107056016
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H18 I N O'
_chemical_formula_moiety         'C14 H18 I N O'
_chemical_formula_sum            'C14 H18 I N O'
_chemical_formula_weight         343.19
_chemical_name_systematic
;
(2<i>E</i>)-<i>N</i>-(2-Iodo-4,6-dimethylphenyl)-2-methylbut-2-enamide
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                66.389(4)
_cell_angle_beta                 67.135(4)
_cell_angle_gamma                76.842(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8872(6)
_cell_length_b                   9.3897(6)
_cell_length_c                   10.1875(7)
_cell_measurement_temperature    120(2)
_cell_volume                     715.14(9)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15106
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.728
_refine_diff_density_min         -1.116
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.6769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2812
_reflns_number_total             3278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3060.cif
_cod_data_source_block           Ib
_cod_original_cell_volume        715.14(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016397
_cod_database_fobs_code          2016397