Crystal structure of (E)-1-([1,1′-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
Shanthi, D.; Vidhyasagar, T.; Rajeswari, K.; Kayalvizhi, M.; Vasuki, G.; Thiruvalluvar, A.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o119–; doi:10.1107/S2056989015000523

data_2019958
_publ_section_title
;
 Crystal structure of
 (E)-1-([1,1&#x2032;-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           SU5060
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o119
_journal_paper_doi               10.1107/S2056989015000523
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H15 N O3'
_chemical_formula_moiety         'C21 H15 N O3'
_chemical_formula_structural     'C21 H15 N O3'
_chemical_formula_sum            'C21 H15 N O3'
_chemical_formula_weight         329.34
_chemical_melting_point          462.9
_chemical_name_common            chalcone
_chemical_name_systematic
;
(<i>E</i>)-1-([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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.899(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6546(5)
_cell_length_b                   6.1464(2)
_cell_length_c                   30.0234(9)
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      2.50
_cell_volume                     3209.40(17)
_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 Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0264
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26025
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.071
_diffrn_reflns_theta_min         2.342
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0541P)^2^+3.3754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                2500
_reflns_number_total             3170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5060sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019958
_cod_database_fobs_code          2019958