Crystallography Open Database

Information card for entry 1552176

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Structure parameters

Formula	C21 H17 N3 O4
Calculated formula	C21 H17 N3 O4
SMILES	C1(=O)N(c2cccc3CCCN1c23)C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
Title of publication	Directed C(sp3)–H arylation of tryptophan: transformation of the directing group into an activated amide
Authors of publication	Nicke, Lennart; Horx, Philip; Harms, Klaus; Geyer, Armin
Journal of publication	Chemical Science
Year of publication	2019
a	8.5853 ± 0.0004 Å
b	7.0808 ± 0.0002 Å
c	14.4608 ± 0.0007 Å
α	90°
β	96.828 ± 0.004°
γ	90°
Cell volume	872.85 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1552176.cif
217470	2019-08-09	cif/ Adding structures of 1552175, 1552176 via cif-deposit CGI script.	1552176.cif