(<i>E</i>)-2-(3-Chlorobenzylidene)-5,6-dimethoxy-2,3-dihydro-1<i>H</i>-inden-1-one
Ali, Mohamed Ashraf; Ismail, Rusli; Tan, Soo Choon; Yeap, Chin Sing; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2864–; doi:10.1107/S1600536810040869

data_2228000
_publ_section_title
;
 (<i>E</i>)-2-(3-Chlorobenzylidene)-5,6-dimethoxy-2,3-dihydro-1<i>H</i>-inden-1-one
;
_journal_coeditor_code           SJ5044
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2864
_journal_paper_doi               10.1107/S1600536810040869
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H15 Cl O3'
_chemical_formula_moiety         'C18 H15 Cl O3'
_chemical_formula_sum            'C18 H15 Cl O3'
_chemical_formula_weight         314.75
_chemical_name_systematic
(<i>E</i>)-2-(3-Chlorobenzylidene)-5,6-dimethoxy-2,3-dihydro-1<i>H</i>-inden-1-one
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5004(16)
_cell_length_b                   20.5004(16)
_cell_length_c                   7.0241(7)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.81
_cell_volume                     2952.0(4)
_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
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            62722
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details 'Flack (1983), 1966 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.5709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                4251
_reflns_number_total             4499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5044.cif
_cod_data_source_block           I
_cod_database_code               2228000
_cod_database_fobs_code          2228000