(2<i>E</i>)-3-(2-Chlorophenyl)-1-phenylprop-2-en-1-one
Jasinski, Jerry P.; Butcher, Ray J.; Lakshmana, K.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o4715–o4715; doi:10.1107/S1600536807058011

data_2216296
_publ_section_title
;
 (2<i>E</i>)-3-(2-Chlorophenyl)-1-phenylprop-2-en-1-one
;
_journal_coeditor_code           BT2586
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4715
_journal_page_last               o4715
_journal_paper_doi               10.1107/S1600536807058011
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H11 Cl O'
_chemical_formula_moiety         'C15 H11 Cl O'
_chemical_formula_sum            'C15 H11 Cl O'
_chemical_formula_weight         242.69
_chemical_name_systematic
;
(2E)-3-(2-Chlorophenyl)-1-phenylprop-2-en-1-one
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0061(7)
_cell_length_b                   5.0646(3)
_cell_length_c                   12.6534(4)
_cell_measurement_reflns_used    3012
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.3538
_cell_measurement_theta_min      4.8249
_cell_volume                     1217.99(9)
_computing_cell_refinement       <i>CrysAlisPro</i>
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        <i>CrysAlisPro</i>
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 2000)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2000)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\f and \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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.42
_diffrn_reflns_theta_min         4.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983), 2120 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                1286
_reflns_number_total             2120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2586.cif
_cod_data_source_block           I
_cod_database_code               2216296
_cod_database_fobs_code          2216296