Iodine-Catalyzed Nazarov Cyclizations.
Koenig, Jonas J.; Arndt, Thiemo; Gildemeister, Nora; Neudörfl, Jörg-M; Breugst, Martin; The Journal of organic chemistry 84 (2019) 7587–7605; doi:10.1021/acs.joc.9b01083

data_4037581
_publ_section_title
;
 Iodine-Catalyzed Nazarov Cyclizations.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7587
_journal_page_last               7605
_journal_paper_doi               10.1021/acs.joc.9b01083
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C17 H18 O4'
_chemical_formula_sum            'C17 H18 O4'
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_space_group_crystal_system      triclinic
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90.070(2)
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_cell_length_c                   13.2284(6)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.51
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_computing_cell_refinement       'Bruker APEX 3'
_computing_data_collection       'Bruker APEX 3'
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_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
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;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.618
_diffrn_measured_fraction_theta_max 0.618
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.1503
_diffrn_reflns_Laue_measured_fraction_full 0.618
_diffrn_reflns_Laue_measured_fraction_max 0.618
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_diffrn_reflns_point_group_measured_fraction_full 0.618
_diffrn_reflns_point_group_measured_fraction_max 0.618
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_diffrn_reflns_theta_min         3.507
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       platelet
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1803P)^2^+1.8811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01083_si_004.cif
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              99338
_shelx_hkl_checksum              77111