Crystal structure of (<i>E</i>)-1-(4'-methyl-[1,1'-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
Vidhyasagar, T.; Rajeswari, K.; Shanthi, D.; Kayalvizhi, M.; Vasuki, G.; Thiruvalluvar, A.; Acta Crystallographica Section E 71 (2015) o65–o66; doi:10.1107/S2056989014027443

data_2240707
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-1-(4'-methyl-[1,1'-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           SU5045
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o65
_journal_page_last               o66
_journal_paper_doi               10.1107/S2056989014027443
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H17 N O3'
_chemical_formula_moiety         'C22 H17 N O3'
_chemical_formula_structural     'C22 H17 N O3'
_chemical_formula_sum            'C22 H17 N O3'
_chemical_formula_weight         343.37
_chemical_melting_point          462.3
_chemical_name_common            chalcone
_chemical_name_systematic
(<i>E</i>)-1-(4'-Methyl-[1,1'-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.165(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8214(10)
_cell_length_b                   6.1630(3)
_cell_length_c                   32.3569(19)
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.4
_cell_volume                     3460.5(3)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2003)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0529
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17009
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.704
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+6.9426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                2058
_reflns_number_total             2902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5045sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240707
_cod_database_fobs_code          2240707