Crystallography Open Database

Information card for entry 1555758

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Structure parameters

Formula	C25 H23 N O4
Calculated formula	C25 H23 N O4
SMILES	[C@@H]12[C@]3(C=CCC[C@@]13C[C@@]1([C@]2(C1)OC(=O)c1ccc(cc1)N(=O)=O)C)c1ccccc1.[C@H]12[C@@]3(C=CCC[C@]13C[C@]1([C@@]2(C1)OC(=O)c1ccc(cc1)N(=O)=O)C)c1ccccc1
Title of publication	Gold-Catalyzed Tandem 1,3-Migration/Double Cyclopropanation of 1-Ene-4,n-diyne Esters to Tetracyclodecene and Tetracycloundecene Derivatives.
Authors of publication	Chen, Cuili; Zou, Yongzhen; Chen, Xianxiao; Zhang, Xiaoxiang; Rao, Weidong; Chan, Philip Wai Hong
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	4730 - 4733
a	8.1296 ± 0.0003 Å
b	15.4679 ± 0.0006 Å
c	33.0511 ± 0.0014 Å
α	90°
β	94.9069 ± 0.0019°
γ	90°
Cell volume	4140.9 ± 0.3 Å³
Cell temperature	376 ± 2 K
Ambient diffraction temperature	376 ± 2 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	0.0731
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1555758.cif
239088	2019-11-24	cif/ Adding structures of 1555758 via cif-deposit CGI script.	1555758.cif