Crystallography Open Database

Information card for entry 1552175

Preview

Structure parameters

Formula	C41 H40 N4 O7
Calculated formula	C41 H40 N4 O7
SMILES	O=C([C@H]([C@H](c1ccccc1)c1cn(c2ccccc12)C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O)Nc1c2ncccc2ccc1.OC.OC.O=C([C@@H]([C@@H](c1ccccc1)c1cn(c2ccccc12)C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O)Nc1c2ncccc2ccc1.OC.OC
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	10.5439 ± 0.0005 Å
b	12.3994 ± 0.0005 Å
c	14.5971 ± 0.0006 Å
α	87.794 ± 0.002°
β	79.277 ± 0.002°
γ	68.813 ± 0.002°
Cell volume	1747.47 ± 0.13 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	0.0561
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1552175.cif
217470	2019-08-09	cif/ Adding structures of 1552175, 1552176 via cif-deposit CGI script.	1552175.cif