Crystallography Open Database

Information card for entry 1550420

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Structure parameters

Formula	C50 H64 Cu F6 N4 O8 S2
Calculated formula	C50 H64 Cu F6 N4 O8 S2
SMILES	[Cu]12([O]=C(NCCCC)[C@@H]([NH]2C2c3ccccc3CCc3c2cccc3)CCC)[O]=C(NCCCC)[C@@H]([NH]1C1c2ccccc2CCc2c1cccc2)CCC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Enantioselecive [1,3] O-to-C rearrangement: Dearomatization of alkyl 2-allyloxy/benzyloxy-1/3-naphthoates catalyzed by a chiral π–Cu(II) complex
Authors of publication	Yao, Lu; Ishihara, Kazuaki
Journal of publication	Chemical Science
Year of publication	2019
a	14.293 ± 0.003 Å
b	16.823 ± 0.003 Å
c	21.7 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5217.8 ± 1.9 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
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	0.1782
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71075 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.	1550420.cif
212914	2019-01-11	cif/ Adding structures of 1550419, 1550420 via cif-deposit CGI script.	1550420.cif