Crystallography Open Database

Information card for entry 7157273

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Structure parameters

Formula	C27 H38 N6 O2
Calculated formula	C27 H38 N6 O2
Title of publication	Facile synthesis of 2-alkynyl oxazoles via a Ce(OTf)<sub>3</sub>-catalyzed cascade reaction of alkynyl carboxylic acids with tert-butyl isocyanide.
Authors of publication	Cao, Ming; Teng, Qing-Hu; Xi, Zhi-Wei; Liu, Li-Qiu; Gu, Ren-Yong; Wang, Ying-Chun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	4
Pages of publication	655 - 659
a	19.232 ± 0.0003 Å
b	11.92476 ± 0.00017 Å
c	23.5435 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5399.4 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157273.cif
247811	2020-02-04	cif/ Updating files of 7157272, 7157273 Original log message: Adding full bibliography for 7157272--7157273.cif.	7157273.cif
245572	2019-12-25	cif/ Adding structures of 7157272, 7157273 via cif-deposit CGI script.	7157273.cif