Cut and sew: benzofuran-ring-opening enabled cyclopentenone ring formation.
Wang, Kai; Jiang, Chenghao; Zhang, Zhenming; Han, Chunyu; Wang, Xuewei; Li, Yaping; Chen, Kaiting; Zhao, Junfeng; Chemical communications (Cambridge, England) 56 (2020) 12817–12820; doi:10.1039/d0cc05271j

data_7127225
_publ_section_title
;
 Cut and sew: benzofuran-ring-opening enabled cyclopentenone ring
 formation.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12817
_journal_page_last               12820
_journal_paper_doi               10.1039/d0cc05271j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C25 H22 N2 O8'
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_space_group_name_Hall           '-P 2yn'
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_audit_update_record
;
2020-03-15 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.283
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
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_exptl_absorpt_correction_T_min  0.77395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
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_refine_diff_density_max         0.226
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0723P)^2^+1.3409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3726
_reflns_number_total             4693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05271j2.cif
_cod_data_source_block           WXW20180522
_cod_depositor_comments          'Adding full bibliography for 7127225.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127225
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              11477
_shelx_hkl_checksum              33684