Crystallography Open Database

Information card for entry 1552165

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Structure parameters

Formula	C36 H36 N2 O11
Calculated formula	C36 H36 N2 O11
SMILES	O=C(OC)[C@@H](NC(=O)c1ncccc1)Cc1c(cccc1C(=O)c1c(OC)cc(OC)cc1OC)C(=O)c1c(OC)cc(OC)cc1OC
Title of publication	Pd-Catalyzed Site-Selective C(sp2)–H Radical Acylation of Phenylalanine Containing Peptides with Aldehydes
Authors of publication	Correa, Arkaitz; San Segundo, Marcos
Journal of publication	Chemical Science
Year of publication	2019
a	10.02984 ± 0.00008 Å
b	10.88201 ± 0.00008 Å
c	30.5021 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3329.15 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1552165.cif
217457	2019-08-08	cif/ Adding structures of 1552165, 1552166 via cif-deposit CGI script.	1552165.cif