Novel, stereoselective tricyclization of a dienyne by titanium aryloxide centers
Himes, Richard A.; Fanwick, Phillip E.; Rothwell, Ian P.; Chemical Communications (Cambridge, United Kingdom)  (2003) 18–19; doi:10.1039/b209889j

data_7113907
_publ_section_title
;
 Novel, stereoselective tricyclization of a dienyne by titanium aryloxide
 centers
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              18
_journal_page_last               19
_journal_paper_doi               10.1039/b209889j
_journal_year                    2003
_chemical_formula_sum            'C48 H44 O2 Ti'
_chemical_formula_weight         700.78
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                73.1412(15)
_cell_angle_beta                 77.5151(14)
_cell_angle_gamma                84.8318(15)
_cell_formula_units_Z            2
_cell_length_a                   11.9946(4)
_cell_length_b                   11.7706(4)
_cell_length_c                   13.7377(6)
_cell_measurement_reflns_used    17419
_cell_measurement_temperature    149
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1811.51(12)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      149
_diffrn_measured_fraction_theta_max 0.9660
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17419
_diffrn_reflns_theta_full        23.3
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment
;
Chemically significant hydrogens refined isotropically
Others riding
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8313
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.085
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0586P)^2^+3.9213P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.179
_reflns_number_gt                7158
_reflns_number_total             8326
_reflns_threshold_expression     >2.0\s(I)
_cod_duplicate_entry             7103636
_cod_data_source_file            b209889j.txt
_cod_data_source_block           RH150
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (75
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (127
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1811.51(18)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C48 H44 O2 Ti1'
_cod_database_code               7113907