Crystallography Open Database

Information card for entry 1542293

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Structure parameters

Formula	C24 H30 N2 O2
Calculated formula	C24 H30 N2 O2
SMILES	O(c1ccc(CN2C(c3ccccc3CC2)C(=O)NC2CCCCC2)cc1)C
Title of publication	An Ugi Reaction Incorporating a Redox-Neutral Amine C-H Functionalization Step.
Authors of publication	Zhu, Zhengbo; Seidel, Daniel
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	631 - 633
a	8.721 ± 0.0004 Å
b	11.0214 ± 0.0005 Å
c	11.5267 ± 0.0005 Å
α	101.563 ± 0.0009°
β	96.6362 ± 0.0009°
γ	110.424 ± 0.0008°
Cell volume	996.22 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0487
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542293.cif
177434	2016-03-04	cif/ Updating files of 1542293 Original log message: Adding full bibliography for 1542293.cif.	1542293.cif
174585	2016-01-20	cif/ Adding structures of 1542293 via cif-deposit CGI script.	1542293.cif