Crystallography Open Database

Information card for entry 4514838

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Structure parameters

Formula	C25 H23 N O2
Calculated formula	C25 H23 N O2
SMILES	O1[C@@H](C[C@@H]2c3c(N[C@H]4OC[C@@]1([C@@H]24)c1ccccc1)cccc3)c1ccccc1.O1[C@H](C[C@H]2c3c(N[C@@H]4OC[C@]1([C@H]24)c1ccccc1)cccc3)c1ccccc1
Title of publication	Diastereoselective Construction of 6,8-Dioxabicyclo[3.2.1]octane Frameworks from Vinylethylene Carbonates via Palladium-Organo Relay Catalysis
Authors of publication	Zeng, Rong; Li, Jun-Long; Zhang, Xiang; Liu, Yan-Qing; Jia, Zhi-Qiang; Leng, Hai-Jun; Huang, Qian-Wei; Liu, Yue; Li, Qing-Zhu
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	9
Pages of publication	8256
a	18.0757 ± 0.0007 Å
b	14.6438 ± 0.0006 Å
c	7.2015 ± 0.0003 Å
α	90°
β	101.012 ± 0.004°
γ	90°
Cell volume	1871.12 ± 0.13 Å³
Cell temperature	294.9 ± 0.6 K
Ambient diffraction temperature	294.9 ± 0.6 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	0.0658
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.1698
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	4514838.cif
219999	2019-10-28	cif/ Adding structures of 4514838 via cif-deposit CGI script.	4514838.cif