Crystallography Open Database

Information card for entry 1554922

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Structure parameters

Formula	C31 H28 N2 O5
Calculated formula	C31 H28 N2 O5
SMILES	O=C(OC)[C@@]1([C@@H](c2ccc(OC)cc2)C2([C@H]3[C@@H]4C(=O)N(C(=O)[C@@H]4[C@@H]2C=C3)c2ccccc2)[C@@H](C1)C=C)C#N.O=C(OC)[C@]1([C@H](c2ccc(OC)cc2)C2([C@@H]3[C@H]4C(=O)N(C(=O)[C@H]4[C@H]2C=C3)c2ccccc2)[C@H](C1)C=C)C#N
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	21.4324 ± 0.0012 Å
b	13.5256 ± 0.0008 Å
c	8.8733 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2572.2 ± 0.3 Å³
Cell temperature	292.94 ± 0.1 K
Ambient diffraction temperature	292.94 ± 0.1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
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.	1554922.cif
238211	2019-11-24	cif/ Adding structures of 1554922, 1554923 via cif-deposit CGI script.	1554922.cif