Diverted organic synthesis (DOS): accessing a new, natural product inspired, neurotrophically active scaffold through an intramolecular Pauson-Khand reaction.
Mehta, Goverdhan; Samineni, Ramesh; Srihari, Pabbaraja; Reddy, R. Gajendra; Chakravarty, Sumana; Organic & biomolecular chemistry 10 (2012) 6830–6833; doi:10.1039/c2ob26107c

data_7152593
_publ_section_title
;
 Diverted organic synthesis (DOS): accessing a new, natural product
 inspired, neurotrophically active scaffold through an intramolecular
 Pauson-Khand reaction.
;
_journal_issue                   34
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6830
_journal_page_last               6833
_journal_paper_doi               10.1039/c2ob26107c
_journal_volume                  10
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H32 O3 Si, 0.5(C6 H6)'
_chemical_formula_sum            'C23 H35 O3 Si'
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-04-16T20:21:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_gamma                87.533(3)
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_cell_length_b                   8.7285(13)
_cell_length_c                   17.680(3)
_cell_measurement_reflns_used    3034
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      0.87
_cell_volume                     1150.5(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8616
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4204
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_refine_ls_restrained_S_all      1.07
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_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.2862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.243
_reflns_number_gt                2233
_reflns_number_total             4204
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c2ob26107c.txt
_cod_data_source_block           ramesh_pk_spiro_final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1150.4(3)
_cod_database_code               7152593