Zinc(ii)-catalysed cyclocondensation of oxime ethers triggered by polarity inversion: construction of fused pyrroles
Takeda, Norihiko; Fujita, Sora; Murakami, Kaho; Honda, Chihiro; Tomoda, Hina; Yasui, Motohiro; Yamada, Takahiro; Ueda, Masafumi; Chemical Communications 61 (2025) 7995–7998; doi:10.1039/D5CC01362C

data_7134445
_publ_section_title
;
 Zinc(ii)-catalysed cyclocondensation of oxime ethers triggered by
 polarity inversion: construction of fused pyrroles
;
_journal_issue                   44
_journal_name_full               'Chemical Communications'
_journal_page_first              7995
_journal_page_last               7998
_journal_paper_doi               10.1039/D5CC01362C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C25 H29 N O3'
_chemical_formula_weight         391.49
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.502(5)
_cell_angle_beta                 101.701(4)
_cell_angle_gamma                112.023(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6101(4)
_cell_length_b                   9.4347(6)
_cell_length_c                   15.4023(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1100.70(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             420
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0759
_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^)+(0.0760P)^2^+1.0274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3810
_reflns_number_total             5326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01362c2.cif
_cod_data_source_block           takeda_autored
_cod_depositor_comments
'Adding full bibliography for 7134445--7134446.cif.'
_cod_database_code               7134445
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              95316
_shelx_hkl_checksum              16994