Crystallography Open Database

Information card for entry 4038490

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Structure parameters

Formula	C29 H28 Br N O4 S
Calculated formula	C29 H28 Br N O4 S
SMILES	Brc1ccc(C(=C\[C@]23CN(S(=O)(=O)c4ccc(cc4)C)C[C@H]2[C@@H]3c2ccccc2)\C(=O)OCC)cc1.Brc1ccc(C(=C\[C@@]23CN(S(=O)(=O)c4ccc(cc4)C)C[C@@H]2[C@H]3c2ccccc2)\C(=O)OCC)cc1
Title of publication	Gold-Catalyzed Diastereoselective Formal Intermolecular [4 + 2 + 1] Cycloaddition of 1,3-Dien-8-yne with Diazo Ester.
Authors of publication	Wang, Yu-Jiang; Li, Xiao-Xiao; Chen, Zili
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	27.088 ± 0.004 Å
b	8.3022 ± 0.0011 Å
c	11.4695 ± 0.0016 Å
α	90°
β	96.808 ± 0.002°
γ	90°
Cell volume	2561.2 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038490.cif
253109	2020-06-12	cif/ Adding structures of 4038484, 4038485, 4038486, 4038487, 4038488, 4038489, 4038490 via cif-deposit CGI script.	4038490.cif