Tandem reaction of propargyl alcohol and N-sulfonylhydrazone: synthesis of dihydropyrazole and its utility in the preparation of 3,3-diarylacrylonitrile.
Zhu, Yuanxun; Wen, Shan; Yin, Guangwei; Hong, Deng; Lu, Ping; Wang, Yanguang; Organic letters 13 (2011) 3553–3555; doi:10.1021/ol201203g

data_1502260
_publ_section_title
;
 Tandem reaction of propargyl alcohol and N-sulfonylhydrazone: synthesis
 of dihydropyrazole and its utility in the preparation of
 3,3-diarylacrylonitrile.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3553
_journal_page_last               3555
_journal_paper_doi               10.1021/ol201203g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C28 H22 N2 O2 S'
_chemical_formula_sum            'C28 H22 N2 O2 S'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_gamma                95.325(6)
_cell_formula_units_Z            2
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.7448
_cell_volume                     1182.43(17)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8625
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_exptl_absorpt_process_details
;
CrysAlis PRO (Oxford Diffraction, 2010) 
;
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_coef       0.0082(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         4093
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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^)+(0.0582P)^2^+0.3049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                3486
_reflns_number_total             4093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201203g_si_004.cif
_cod_data_source_block           110403_zyx2070
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1182.43(16)
_cod_database_code               1502260