(2<i>E</i>)-3-(Biphenyl-4-yl)-1-(quinolin-2-yl)prop-2-en-1-one
Butcher, Ray J.; Jasinski, Jerry P.; Narayana, B.; Mayekar, Anil N.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o3546–o3546; doi:10.1107/S1600536807034721

data_2214490
_publ_section_title
;
 (2<i>E</i>)-3-(Biphenyl-4-yl)-1-(quinolin-2-yl)prop-2-en-1-one
;
_journal_coeditor_code           AT2342
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3546
_journal_page_last               o3546
_journal_paper_doi               10.1107/S1600536807034721
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H17 N O'
_chemical_formula_moiety         'C24 H17 N O'
_chemical_formula_sum            'C24 H17 N O'
_chemical_formula_weight         335.39
_chemical_name_systematic
;
(2E)-3-(Biphenyl-4-yl)-1-(quinolin-2-yl)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                109.401(12)
_cell_angle_beta                 92.981(13)
_cell_angle_gamma                102.967(15)
_cell_formula_units_Z            2
_cell_length_a                   5.9808(12)
_cell_length_b                   11.9617(18)
_cell_length_c                   13.2239(16)
_cell_measurement_reflns_used    5911
_cell_measurement_temperature    203
_cell_measurement_theta_max      32.4156
_cell_measurement_theta_min      4.6315
_cell_volume                     861.3(3)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                3561
_reflns_number_total             5643
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            at2342.cif
_cod_data_source_block           I
_cod_database_code               2214490
_cod_database_fobs_code          2214490