(<i>E</i>)-Ethyl 2-cyano-3-[4-(4,5-diphenyl-1<i>H</i>-imidazol-2-yl)phenyl]acrylate dihydrate
Liao, Wei-Xing; Peng, Yi-Wen; Yu, Li; Ning, Xiao-Qing; Zeng, He-Ping; Acta Crystallographica Section E 67 (2011) o707–; doi:10.1107/S1600536811006039

data_2229479
_publ_section_title
;
 (<i>E</i>)-Ethyl
 2-cyano-3-[4-(4,5-diphenyl-1<i>H</i>-imidazol-2-yl)phenyl]acrylate
 dihydrate
;
_journal_coeditor_code           PV2361
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o707
_journal_paper_doi               10.1107/S1600536811006039
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H21 N3 O2, 2H2 O'
_chemical_formula_moiety         'C27 H21 N3 O2, 2(H2 O)'
_chemical_formula_sum            'C27 H25 N3 O4'
_chemical_formula_weight         455.50
_chemical_name_systematic
;
(<i>E</i>)-Ethyl
2-cyano-3-[4-(4,5-diphenyl-1<i>H</i>-imidazol-2-yl)phenyl]acrylate dihydrate
;
_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                83.536(2)
_cell_angle_beta                 79.821(2)
_cell_angle_gamma                71.089(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4976(16)
_cell_length_b                   9.0263(17)
_cell_length_c                   16.421(3)
_cell_measurement_reflns_used    2029
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.39
_cell_volume                     1170.7(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2004)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.275
_refine_ls_extinction_coef       0.049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0570P)^2^+0.3479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                3010
_reflns_number_total             4048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2361.cif
_cod_data_source_block           I
_cod_database_code               2229479
_cod_database_fobs_code          2229479