Brønsted acid-catalyzed formal [5+2+1] cycloaddition of ynamides and isoxazoles with water: access to oxygen-bridged tetrahydro-1,4-oxazepines.
Zhao, Yingying; Wang, Chunxiang; Hu, Yancheng; Wan, Boshun; Chemical communications (Cambridge, England) 54 (2018) 3963–3966; doi:10.1039/c8cc00881g

data_7121401
_publ_section_title
;
 Br\/onsted acid-catalyzed formal [5+2+1] cycloaddition of ynamides and
 isoxazoles with water: access to oxygen-bridged
 tetrahydro-1,4-oxazepines.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3963
_journal_page_last               3966
_journal_paper_doi               10.1039/c8cc00881g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C25 H26 N2 O4 S2'
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_symmetry_space_group_name_H-M   'P 4/n :2'
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_audit_update_record
;
2017-07-13 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
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_cell_formula_units_Z            8
_cell_length_a                   21.6271(8)
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_cell_measurement_reflns_used    4180
_cell_measurement_temperature    294(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17154
_diffrn_reflns_theta_full        25.10
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.24
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_refine_ls_number_reflns         4443
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+1.8717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                3243
_reflns_number_total             4443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc00881g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7121401--7121402.cif.'
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7121401