Crystallography Open Database

Information card for entry 1553613

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Structure parameters

Formula	C38.5 H33 Cl O3
Calculated formula	C38.5 H33 Cl O3
SMILES	[C@H]1(C(=O)c2ccccc2)[C@@](O)(C[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)c1ccccc1)c1ccccc1)c1ccccc1.[C@H]1([C@H]([C@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccccc1)c1ccccc1)C(=O)c1ccccc1.C(Cl)Cl
Title of publication	Trimerization of enones under air enabled by NHC/NaOtBu via a SET radical pathway
Authors of publication	Zhang, Yuexia; Wu, Xingxing; Hao, Lin; Wong, Zeng Rong; Lauw, Sherman J. L.; Yang, Song; Webster, Richard D.; Chi, Yonggui Robin
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	3
Pages of publication	467
a	12.3342 ± 0.0005 Å
b	12.422 ± 0.0005 Å
c	20.4886 ± 0.0009 Å
α	94.35 ± 0.003°
β	97.642 ± 0.003°
γ	100.981 ± 0.003°
Cell volume	3037.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1569
Residual factor for significantly intense reflections	0.0817
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2444
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553613.cif
279649	2022-11-30	cif/1 Fixing Z values and formulae	1553613.cif
235207	2019-11-23	cif/ Adding structures of 1553613 via cif-deposit CGI script.	1553613.cif