Crystallography Open Database

Information card for entry 7157769

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Structure parameters

Formula	C25 H27 N O4
Calculated formula	C25 H27 N O4
SMILES	O=C(/C(=C\c1cc(ccc1)C)C(C#N)(C(C)C)C(=O)OCC)c1ccc(OC)cc1
Title of publication	DBU-promoted ring-opening reactions of multi-substituted donor–acceptor cyclopropanes: access to functionalized chalcones with a quaternary carbon group
Authors of publication	Luo, Naili; Liu, Jiamin; Wang, Shan; Wang, Cunde
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2020
Journal volume	18
Journal issue	45
Pages of publication	9210 - 9215
a	10.129 ± 0.006 Å
b	15.539 ± 0.009 Å
c	15.252 ± 0.009 Å
α	90°
β	105.482 ± 0.017°
γ	90°
Cell volume	2313 ± 2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
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	0.1042
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1954
Weighted residual factors for all reflections included in the refinement	0.2262
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
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.	7157769.cif
259451	2020-12-02	cif/ Adding structures of 7157767, 7157768, 7157769, 7157770 via cif-deposit CGI script.	7157769.cif