(<i>Z</i>)-Isobutyl 2-benzamido-3-(4-chlorophenyl)acrylate
Su, Gui-Fa; Wang, Zhong-Chang; Huang, Wan-Yun; Wang, Zhi-Xin; Chen, Zi-Lu; Acta Crystallographica Section E 65 (2009) o2890–; doi:10.1107/S1600536809043931

data_2223996
_publ_section_title
;
 (<i>Z</i>)-Isobutyl 2-benzamido-3-(4-chlorophenyl)acrylate
;
_journal_coeditor_code           RZ2372
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2890
_journal_paper_doi               10.1107/S1600536809043931
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H20 Cl N O3'
_chemical_formula_moiety         'C20 H20 Cl N O3'
_chemical_formula_sum            'C20 H20 Cl N O3'
_chemical_formula_weight         357.82
_chemical_name_systematic
;
(<i>Z</i>)-Isobutyl 2-benzamido-3-(4-chlorophenyl)acrylate
;
_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           SHELXL-97
_cell_angle_alpha                67.623(11)
_cell_angle_beta                 83.991(15)
_cell_angle_gamma                79.548(14)
_cell_formula_units_Z            2
_cell_length_a                   5.0179(10)
_cell_length_b                   12.581(2)
_cell_length_c                   16.293(3)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.3
_cell_volume                     934.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC-7S Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9082
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0999P)^2^+0.2158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                2224
_reflns_number_total             3380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2372.cif
_cod_data_source_block           I
_cod_database_code               2223996
_cod_database_fobs_code          2223996