(<i>E</i>)-2-(4-Chlorobenzylidene)indan-1-one
Ali, Mohamed Ashraf; Choon, Tan Soo; Lan, Lim Yee; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2064–; doi:10.1107/S1600536811027589

data_2231115
_publ_section_title
;
 (<i>E</i>)-2-(4-Chlorobenzylidene)indan-1-one
;
_journal_coeditor_code           HB5928
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2064
_journal_paper_doi               10.1107/S1600536811027589
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H11 Cl O'
_chemical_formula_moiety         'C16 H11 Cl O'
_chemical_formula_sum            'C16 H11 Cl O'
_chemical_formula_weight         254.70
_chemical_name_systematic
;
(<i>E</i>)-2-(4-Chlorobenzylidene)indan-1-one
;
_space_group_IT_number           1
_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                91.374(4)
_cell_angle_beta                 95.914(4)
_cell_angle_gamma                103.483(4)
_cell_formula_units_Z            1
_cell_length_a                   3.8649(2)
_cell_length_b                   6.5233(3)
_cell_length_c                   12.1703(6)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      3.22
_cell_volume                     296.43(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3942
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.484
_refine_ls_abs_structure_details 'Flack (1983), 870 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0685P)^2^+0.1711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                2072
_reflns_number_total             2159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5928.cif
_cod_data_source_block           I
_cod_database_code               2231115
_cod_database_fobs_code          2231115