Theory-guided discovery of unique chemical transformations of cyclopropenes.
Weatherhead-Kloster, Robin A; Corey, E. J.; Organic letters 8 (2006) 171–174; doi:10.1021/ol052752+

data_1516763
_publ_section_title
;
 Theory-guided discovery of unique chemical transformations of
 cyclopropenes.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              171
_journal_page_last               174
_journal_paper_doi               10.1021/ol052752+
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C12 H11 N O2 S'
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_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                 93.997(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.050(4)
_cell_length_b                   6.388(2)
_cell_length_c                   16.420(6)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.57
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_cell_volume                     1156.2(7)
_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)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7752
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
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_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      0
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_exptl_crystal_description       plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                1474
_reflns_number_total             2749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol052752%2Bsi20051114_021807.cif
_cod_data_source_block           rak37t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1156.3(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1516763