Crystal structure of (E)-1-(4′-methoxy-[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 Crystallographic Communications 71 (2015) 1–; doi:10.1107/S2056989014025110

data_2019769
_publ_section_title
;
 Crystal structure of
 (E)-1-(4&#x2032;-methoxy-[1,1&#x2032;-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
;
_journal_coeditor_code           SU5021
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1
_journal_paper_doi               10.1107/S2056989014025110
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H17 N O4'
_chemical_formula_moiety         'C22 H17 N O4'
_chemical_formula_structural     'C22 H17 N O4'
_chemical_formula_sum            'C22 H17 N O4'
_chemical_formula_weight         359.37
_chemical_melting_point          446.6
_chemical_name_common            chalcone
_chemical_name_systematic
(<i>E</i>)-1-(4'-Methoxy-[1,1'-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
_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
_cell_angle_alpha                97.926(2)
_cell_angle_beta                 93.711(2)
_cell_angle_gamma                107.729(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1924(3)
_cell_length_b                   10.8732(3)
_cell_length_c                   16.9675(6)
_cell_measurement_reflns_used    8416
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.11
_cell_volume                     1762.60(10)
_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) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39509
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.832723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10197
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.1041P)^2^+0.0770P] where P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                4932
_reflns_number_total             10197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5021sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1762.61(10)
_cod_database_code               2019769
_cod_database_fobs_code          2019769
_shelx_res_checksum              71840
_shelxl_version_number           2.014