Formation of Indene Derivatives from Bis(cyclopentadienyl)titanacyclopentadienes with Alkyl Group Migration via Carbon-Carbon Bond Cleavage
Tamotsu Takahashi; Yuichi Kuzuba; Fanzhi Kong; Kiyohiko Nakajima; Zhenfeng Xi; Journal of the American Chemical Society 127 (2005) 17188–17189; doi:10.1021/ja0561789

data_4112108
_publ_section_title
;
 Formation of Indene Derivatives from
 Bis(cyclopentadienyl)titanacyclopentadienes with Alkyl Group Migration
 via Carbon-Carbon Bond Cleavage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17188
_journal_page_last               17189
_journal_paper_doi               10.1021/ja0561789
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C17 H24 Br O '
_chemical_formula_sum            'C17 H24 Br O'
_chemical_formula_weight         324.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Apr 26 12:17:55 2005'
_audit_creation_method           'by teXsan'
_audit_update_record
;
2005-04-26 text and data added by Kiyohiko Nakajima
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0265(6)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.2210(6)
_cell_length_b                   27.188(1)
_cell_length_c                   12.4654(4)
_cell_measurement_reflns_used    39640
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     5158.5(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9584
_diffrn_measured_fraction_theta_max 0.9584
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26644
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.556
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         4072
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4072
_reflns_number_total             11348
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0561789si20050921_024554.cif
_cod_data_source_block           compound3a
_cod_original_cell_volume        5158.6(3)
_cod_original_formula_sum        'C17 H24 Br O '
_cod_database_code               4112108