A domino reaction of 2-isocyanophenyloxyacrylate and aryne to synthesize arenes with vicinal olefin and benzoxazole.
Su, Shikuan; Li, Jianxiong; Sun, Mingming; Zhao, Hongbin; Chen, Yali; Li, Jian; Chemical communications (Cambridge, England) 54 (2018) 9611–9614; doi:10.1039/c8cc05735d

data_7122074
_publ_section_title
;
 A domino reaction of 2-isocyanophenyloxyacrylate and aryne to synthesize
 arenes with vicinal olefin and benzoxazole.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9611
_journal_page_last               9614
_journal_paper_doi               10.1039/c8cc05735d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C17 H13 N O3'
_chemical_formula_weight         279.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-09 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.119(9)
_cell_angle_gamma                90
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      3.37
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0645
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.761
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_refine_ls_abs_structure_details
; 
 Flack x determined using 527 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.2(10)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.2932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
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_reflns_number_gt                1912
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05735d2.cif
_cod_data_source_block           mo_70627b
_cod_depositor_comments
'Adding full bibliography for 7122074--7122075.cif.'
_cod_original_cell_volume        1356.7(11)
_cod_database_code               7122074
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              54438