2,4-Dibromo-2,3-dihydro-1<i>H</i>-inden-1-yl acetate
Çelik, Ísmail; Akkurt, Mehmet; Yilmaz, Makbule; Tutar, Ahmet; Erenler, Ramazan; Kazak, Canan; Acta Crystallographica Section E 68 (2012) o1884–; doi:10.1107/S1600536812023173

data_2234994
_publ_section_title
;
 2,4-Dibromo-2,3-dihydro-1<i>H</i>-inden-1-yl acetate
;
_journal_coeditor_code           FJ2559
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1884
_journal_paper_doi               10.1107/S1600536812023173
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H10 Br2 O2'
_chemical_formula_moiety         'C11 H10 Br2 O2'
_chemical_formula_sum            'C11 H10 Br2 O2'
_chemical_formula_weight         333.99
_chemical_name_systematic
;
2,4-Dibromo-2,3-dihydro-1<i>H</i>-inden-1-yl acetate
;
_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
_cell_angle_alpha                76.163(8)
_cell_angle_beta                 68.105(7)
_cell_angle_gamma                86.397(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1423(7)
_cell_length_b                   8.6891(9)
_cell_length_c                   9.0028(8)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.42
_cell_volume                     573.60(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6542
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    7.042
_exptl_absorpt_correction_T_max  0.243
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED-32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0673
_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^)+(0.1053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                1958
_reflns_number_total             2635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2559.cif
_cod_data_source_block           I
_cod_database_code               2234994
_cod_database_fobs_code          2234994