Water-promoted deconstructive amination of alkenes through single-carbon deletion: access to fully substituted pyrroles
Fu, Xue-Ju; Qi, Ting; Zhang, Xin; Xu, Ke; Huang, Wei; Peng, Cheng; Li, Jun-Long; Han, Bo; Zhan, Gu; Green Chemistry 28 (2026) 5633–5641; doi:10.1039/D5GC06491K

data_7251579
_publ_section_title
;
 Water-promoted deconstructive amination of alkenes through single-carbon
 deletion: access to fully substituted pyrroles
;
_journal_issue                   13
_journal_name_full               'Green Chemistry'
_journal_page_first              5633
_journal_page_last               5641
_journal_paper_doi               10.1039/D5GC06491K
_journal_volume                  28
_journal_year                    2026
_chemical_absolute_configuration unk
_chemical_formula_sum            'C20 H17 N3 O2'
_chemical_formula_weight         331.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2ns8k9
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-06-22 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.786(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9335(4)
_cell_length_b                   15.0785(7)
_cell_length_c                   8.7254(5)
_cell_measurement_reflns_used    4611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.55
_cell_measurement_theta_min      5.18
_cell_volume                     892.98(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9432
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.569
_diffrn_reflns_theta_min         5.178
_exptl_absorpt_coefficient_mu    0.658
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             348
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 897 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0651P)^2^+0.2490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                2362
_reflns_number_total             3188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc06491k2.cif
_cod_data_source_block           20220304fxj_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'UNK' was changed
to 'unk' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251579.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7251579
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              37935
_shelx_hkl_checksum              54432