Crystallography Open Database

Information card for entry 4507767

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Structure parameters

Formula	C20 H18 N2 O3
Calculated formula	C20 H18 N2 O3
SMILES	N#CC(=C(C1(CC(=CC1)C(=O)C)C(=O)OC)c1ccc(cc1)C)C#N
Title of publication	Phosphine-Catalyzed [3 + 2] Cycloaddition of 4,4-Dicyano-2-methylenebut-3-enoates with Benzyl Buta-2,3-dienoate and Penta-3,4-dien-2-one
Authors of publication	Zhang, Xiao-Nan; Shi, Min
Journal of publication	ACS Catalysis
Year of publication	2013
Journal volume	3
Journal issue	4
Pages of publication	507
a	10.5224 ± 0.0009 Å
b	8.7192 ± 0.0007 Å
c	20.0164 ± 0.0017 Å
α	90°
β	102.322 ± 0.002°
γ	90°
Cell volume	1794.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507767.cif
179613	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507767.cif
85688	2013-05-07	cif/ Adding structures of 4507767 via cif-deposit CGI script.	4507767.cif