Crystallography Open Database

Information card for entry 4518266

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Structure parameters

Formula	C12 H15 N O6
Calculated formula	C12 H15 N O6
SMILES	C1(=O)C=CC(C=C1)(C[C@@H](C(=O)OC)NC(=O)C)OO
Title of publication	Oxidative Photocatalytic Homo- and Cross-Coupling of Phenols: Nonenzymatic, Catalytic Method for Coupling Tyrosine
Authors of publication	Niederer, Kyle A.; Gilmartin, Philip H.; Kozlowski, Marisa C.
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	14615 - 14623
a	8.3518 ± 0.0007 Å
b	9.1518 ± 0.0008 Å
c	9.0312 ± 0.0009 Å
α	90°
β	112.947 ± 0.003°
γ	90°
Cell volume	635.67 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0311
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4518266.cif
259259	2020-11-27	cif/ Adding structures of 4518266 via cif-deposit CGI script.	4518266.cif