Crystallography Open Database

Information card for entry 4037819

Preview

Structure parameters

Formula	C15 H21 N O3
Calculated formula	C15 H21 N O3
SMILES	O(C(=O)N1[C@H]2CC(=O)[C@H]3C[C@@H](C1)[C@@H]2C=C3)C(C)(C)C.O(C(=O)N1[C@@H]2CC(=O)[C@@H]3C[C@H](C1)[C@H]2C=C3)C(C)(C)C
Title of publication	Synthetic Entry to the 2-azatricyclo[4.3.2.04,9]undecane Ring System via Tropone.
Authors of publication	Phelan, Zaki K.; Weiss, Philip S.; He, Yiqun; Guan, Ziyang; Thamattoor, Dasan M.; Griffith, Daniel R.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	10.392 ± 0.002 Å
b	13.142 ± 0.004 Å
c	11.663 ± 0.003 Å
α	90°
β	114.467 ± 0.015°
γ	90°
Cell volume	1449.8 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	172.99 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037819.cif
246922	2020-01-17	cif/ Adding structures of 4037819 via cif-deposit CGI script.	4037819.cif