Crystallography Open Database

Information card for entry 1558282

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Structure parameters

Formula	C23 H21 N O5
Calculated formula	C23 H21 N O5
SMILES	O=C1N(c2ccccc2[C@]21C=C[C@H](c1ccccc21)C(C(=O)OC)C(=O)OC)C.O=C1N(c2ccccc2[C@@]21C=C[C@@H](c1ccccc21)C(C(=O)OC)C(=O)OC)C
Title of publication	Palladium-Catalyzed Dearomative 1,4-Difunctionalization of Naphthalenes
Authors of publication	Yang, Ping; Zheng, Chao; Nie, Yu-Han; You, Shuli
Journal of publication	Chemical Science
Year of publication	2020
a	16.6707 ± 0.0014 Å
b	9.3051 ± 0.0009 Å
c	13.8903 ± 0.0013 Å
α	90°
β	107.808 ± 0.003°
γ	90°
Cell volume	2051.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1388
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.	1558282.cif
253075	2020-06-11	cif/ Adding structures of 1558282, 1558283 via cif-deposit CGI script.	1558282.cif