(<i>E</i>)-2-[4-(Trifluoromethyl)benzylidene]-2,3-dihydro-1<i>H</i>-inden-1-one
Wei, Ang Chee; Ali, Mohamed Ashraf; Choon, Tan Soo; Razak, Ibrahim Abdul; Arshad, Suhana; Acta Crystallographica Section E 68 (2012) o545–o546; doi:10.1107/S1600536812003157

data_2233559
_publ_section_title
;
 (<i>E</i>)-2-[4-(Trifluoromethyl)benzylidene]-2,3-dihydro-1<i>H</i>-inden-1-one
;
_journal_coeditor_code           LH5408
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o545
_journal_page_last               o546
_journal_paper_doi               10.1107/S1600536812003157
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H11 F3 O'
_chemical_formula_moiety         'C17 H11 F3 O'
_chemical_formula_sum            'C17 H11 F3 O'
_chemical_formula_weight         288.26
_chemical_name_systematic
;
(<i>E</i>)-2-[4-(Trifluoromethyl)benzylidene]-2,3-dihydro-1<i>H</i>-inden-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.774(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6546(13)
_cell_length_b                   6.2050(6)
_cell_length_c                   14.6546(13)
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.79
_cell_volume                     1302.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10643
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0567P)^2^+0.6847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3033
_reflns_number_total             3804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5408.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233559
_cod_database_fobs_code          2233559