Asymmetric catalytic [4+3] cycloaddition of ortho-quinone methides with oxiranes.
Tan, Qingfa; Yu, Han; Luo, Yao; Chang, Fenzhen; Liu, Xiaohua; Zhou, Yuqiao; Feng, Xiaoming; Chemical communications (Cambridge, England) 57 (2021) 3018–3021; doi:10.1039/d1cc00262g

data_7127989
_publ_section_title
;
 Asymmetric catalytic [4+3] cycloaddition of ortho-quinone methides with
 oxiranes.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3018
_journal_page_last               3021
_journal_paper_doi               10.1039/d1cc00262g
_journal_volume                  57
_journal_year                    2021
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_audit_update_record
;
2020-04-18 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42104
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 3692 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         9703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.2979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                8938
_reflns_number_total             9703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00262g2.cif
_cod_data_source_block           cu_20190501_TQF_01_0m_a
_cod_depositor_comments
'Adding full bibliography for 7127989--7127990.cif.'
_cod_original_cell_volume        4920.8(18)
_cod_database_code               7127989
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              14439