Catalytic asymmetric construction of C-4 alkenyl substituted pyrazolone derivatives bearing multiple stereoelements.
Zhang, Wande; Wei, Shiqiang; Wang, Wenyao; Qu, Jingping; Wang, Baomin; Chemical communications (Cambridge, England) 57 (2021) 6550–6553; doi:10.1039/d1cc01123e

data_7128404
_publ_section_title
;
 Catalytic asymmetric construction of C-4 alkenyl substituted pyrazolone
 derivatives bearing multiple stereoelements.
;
_journal_issue                   53
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6550
_journal_page_last               6553
_journal_paper_doi               10.1039/d1cc01123e
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration s
_chemical_formula_sum            'C40.5 H31 Br Cl N2 O2'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-27 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
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_cell_length_b                   10.9218(7)
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_cell_measurement_temperature    200(2)
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0644
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_diffrn_reflns_limit_k_min       -12
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_exptl_crystal_size_max          0.340
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_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6510
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_refine_ls_abs_structure_details
;
 Flack x determined using 3664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11569
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_refine_ls_R_factor_all          0.0708
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_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.1826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.988
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_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                8897
_reflns_number_total             11569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01123e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7128404.cif.'
_cod_original_cell_volume        1652.01(19)
_cod_original_formula_sum        'C40.50 H31 Br Cl N2 O2'
_cod_database_code               7128404
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              38212