Cascade cyclization and acyl migration of propargylic esters with isocyanides: a rapid access to substituted furans
Li, Jian; Hu, Jie; Fei, Youwen; Zhao, Hongbin; Wang, Zhishuang; Li, Chunju; Chemical Communications  (2019) –; doi:10.1039/C9CC03550H

data_7123713
_publ_section_title
;
 Cascade cyclization and acyl migration of propargylic esters with
 isocyanides: a rapid access to substituted furans
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03550H
_journal_year                    2019
_chemical_formula_sum            'C19 H22 Br N O4'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-24 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
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_cell_angle_gamma                96.1540(10)
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_cell_length_c                   13.5175(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      5.07
_cell_volume                     949.68(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.498
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_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.3754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
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_reflns_number_gt                3799
_reflns_number_total             4085
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              97982