Asymmetric Tandem Reaction of Dicyanoalkenes with Conjugated Sulfinyl Imino Esters
Ferrer-Pérez, Francesc; Escolano, Marcos; Gaviña, Daniel; Diaz-Oltra, Santiago; Sanz-Marco, Amparo; Sanchez-Rosello, Maria; del Pozo Losada, Carlos; Organic & Biomolecular Chemistry  (2025) –; doi:10.1039/D6OB00277C

data_7161068
_publ_section_title
;
 An asymmetric tandem reaction of dicyanoalkenes with conjugated sulfinyl
 imino esters.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3020
_journal_page_last               3025
_journal_paper_doi               10.1039/d6ob00277c
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C24 H20 Br N3 O2'
_chemical_formula_sum            'C24 H20 Br N3 O2'
_chemical_formula_weight         462.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_audit_creation_date             2025-12-02
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;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-03 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      150.00
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_diffrn_measurement_device_type  'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       19
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_exptl_absorpt_coefficient_mu    1.971
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;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'metallic light colourless'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+8.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           mo_f32_0m_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7161068.cif.
;
_cod_database_code               7161068
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.055
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00C), C00E(H00E), C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00D,H00I), C00Q(H00K,H00M)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00J(H00J), C00L(H00L), C00O(H00O), C00R(H00R),
 C00S(H00S), C00U(H00U)
2.d X=CH2 refined with riding coordinates:
 N003(H00A,H00B)
2.e Idealised Me refined as rotating group:
 C00T(H00N,H00P,H00Q)
;
_olex2_submission_special_instructions 'No special instructions were received'