Efficient C-C double-bond formation reaction via a new synthetic strategy: a self-sorting tandem reaction.
Yin, Guodong; Zhou, Baohan; Meng, Xianggao; Wu, Anxin; Pan, Yuanjiang; Organic letters 8 (2006) 2245–2248; doi:10.1021/ol060541e

data_1505963
_publ_section_title
;
 Efficient C-C double-bond formation reaction via a new synthetic
 strategy: a self-sorting tandem reaction.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2245
_journal_page_last               2248
_journal_paper_doi               10.1021/ol060541e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C17 H14 O2 S'
_chemical_formula_sum            'C17 H14 O2 S'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.531(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.856(5)
_cell_length_b                   19.688(12)
_cell_length_c                   9.065(5)
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.50
_cell_volume                     1563.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_correction_T_min  0.9410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.30
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_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.5532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                1821
_reflns_number_total             2692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060541esi20060305_075720.cif
_cod_data_source_block           050726cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1563.2(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505963