Crystallography Open Database

Information card for entry 4125533

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Structure parameters

Formula	C22 H25 N O3
Calculated formula	C22 H25 N O3
SMILES	O(c1ccc(N2[C@](C(=C)c3ccccc3)(C)[C@@H](OC2=O)C(C)C)cc1)C.O(c1ccc(N2[C@@](C(=C)c3ccccc3)(C)[C@H](OC2=O)C(C)C)cc1)C
Title of publication	Metal- and Reagent-Free Intramolecular Oxidative Amination of Tri- and Tetrasubstituted Alkenes.
Authors of publication	Xiong, Peng; Xu, He-Huan; Xu, Hai-Chao
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	2956 - 2959
a	11.193 ± 0.002 Å
b	7.1614 ± 0.0013 Å
c	23.653 ± 0.004 Å
α	90°
β	98.978 ± 0.003°
γ	90°
Cell volume	1872.7 ± 0.6 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 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	0.0554
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125533.cif
193482	2017-03-04	cif/ Updating files of 4125533 Original log message: Adding full bibliography for 4125533.cif.	4125533.cif
192587	2017-03-01	cif/ Adding structures of 4125533 via cif-deposit CGI script.	4125533.cif