Crystallography Open Database

Information card for entry 1554923

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Structure parameters

Formula	C30 H25 N3 O3
Calculated formula	C30 H25 N3 O3
SMILES	O=C1N(C(=O)[C@@H]2[C@H]3C4([C@@H]([C@H]12)C=C3)[C@@H](CC([C@H]4c1ccc(OC)cc1)(C#N)C#N)C=C)c1ccccc1.O=C1N(C(=O)[C@H]2[C@@H]3C4([C@H]([C@@H]12)C=C3)[C@H](CC([C@@H]4c1ccc(OC)cc1)(C#N)C#N)C=C)c1ccccc1
Title of publication	Palladium catalysed [3 + 2]-annulation reaction of vinylcyclopropanes with pentafulvenes: synthesis of polysubstituted spiro[4,4]nona-6,8-dienes
Authors of publication	Zhang, Si-Chen; Lei, Xin-Xin; Yang, Yong-jian; Luo, Yong-Chun; Zhang, Huan-Huan; Xu, Peng-Fei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	14
Pages of publication	2415
a	8.9859 ± 0.0013 Å
b	10.004 ± 0.002 Å
c	15.8029 ± 0.0018 Å
α	97.57 ± 0.013°
β	90.211 ± 0.011°
γ	115.564 ± 0.017°
Cell volume	1267.4 ± 0.4 Å³
Cell temperature	293 ± 0.1 K
Ambient diffraction temperature	293 ± 0.1 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	0.0585
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	1554923.cif
238211	2019-11-24	cif/ Adding structures of 1554922, 1554923 via cif-deposit CGI script.	1554923.cif