Crystallography Open Database

Information card for entry 7226213

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Structure parameters

Formula	C24 H20 N4 O2
Calculated formula	C24 H20 N4 O2
SMILES	O=C(OCC)C(=C1\CC2N(/N=C/c3ccccc23)C1(C#N)C#N)\Cc1ccccc1
Title of publication	Phosphine-Catalyzed [3+2] Cycloaddition of Phthalazinium Dicyanomethanides with Allenoates: Highly Efficient Synthesis of 1,2,3,10b-Tetrahydropyrrolo[2,1-a]phthalazine Derivatives
Authors of publication	Guo, Hongchao; Zhou, Leijie; Sun, Zhanhu; Yuan, Chunhao
Journal of publication	RSC Adv.
Year of publication	2016
a	11.285 ± 0.002 Å
b	14.466 ± 0.003 Å
c	13.528 ± 0.003 Å
α	90°
β	112.2 ± 0.03°
γ	90°
Cell volume	2044.7 ± 0.8 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226213.cif
185748	2016-08-11	cif/ Adding structures of 7226213, 7226214, 7226215, 7226216, 7226217 via cif-deposit CGI script.	7226213.cif