(2<i>E</i>)-3-(4-Bromophenyl)-1-(2-methyl-4-phenyl-3-quinolyl)prop-2-en-1-one
Prasath, R.; Sarveswari, S.; Vijayakumar, V.; Narasimhamurthy, T.; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o1110–; doi:10.1107/S1600536810013784

data_2225887
_publ_section_title
;
 (2<i>E</i>)-3-(4-Bromophenyl)-1-(2-methyl-4-phenyl-3-quinolyl)prop-2-en-1-one
;
_journal_coeditor_code           HG2673
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1110
_journal_paper_doi               10.1107/S1600536810013784
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H18 Br N O'
_chemical_formula_moiety         'C25 H18 Br N O'
_chemical_formula_sum            'C25 H18 Br N O'
_chemical_formula_weight         428.31
_chemical_name_systematic
;
(2<i>E</i>)-3-(4-Bromophenyl)-1-(2-methyl-4-phenyl-3-quinolyl)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.192(2)
_cell_angle_beta                 95.234(2)
_cell_angle_gamma                105.869(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6407(3)
_cell_length_b                   10.0395(4)
_cell_length_c                   15.5193(6)
_cell_measurement_reflns_used    4795
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.6
_cell_volume                     988.92(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15973
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.033
_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^)+(0.0378P)^2^+0.3122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                2545
_reflns_number_total             3470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2673.cif
_cod_data_source_block           I
_cod_database_code               2225887
_cod_database_fobs_code          2225887