3-(4-Chlorophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
Prasath, R.; Bhavana, P.; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 67 (2011) o621–; doi:10.1107/S1600536811004661

data_2229366
_publ_section_title
;
 3-(4-Chlorophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
;
_journal_coeditor_code           EZ2231
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o621
_journal_paper_doi               10.1107/S1600536811004661
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H18 Cl N O'
_chemical_formula_moiety         'C25 H18 Cl N O'
_chemical_formula_sum            'C25 H18 Cl N O'
_chemical_formula_weight         383.85
_chemical_name_systematic
;
3-(4-Chlorophenyl)-1-(2-methyl-4-phenylquinolin-3-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.845(3)
_cell_angle_beta                 95.521(3)
_cell_angle_gamma                107.035(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5376(2)
_cell_length_b                   10.0345(4)
_cell_length_c                   15.6545(6)
_cell_measurement_reflns_used    4929
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.1427
_cell_measurement_theta_min      5.3051
_cell_volume                     976.35(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7607
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.35
_diffrn_reflns_theta_min         5.31
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0490
_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^)+(0.1125P)^2^+0.0628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                3402
_reflns_number_total             4065
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2231.cif
_cod_data_source_block           I
_cod_original_cell_volume        976.36(6)
_cod_database_code               2229366
_cod_database_fobs_code          2229366