Crystallography Open Database

Information card for entry 7130288

Preview

Coordinates	7130288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O3
Calculated formula	C22 H22 N2 O3
SMILES	O=C(c1ccccc1)C[C@@H]1c2ccccc2CN2C[C@]1(N(=O)=O)C(=CC2)C.O=C(c1ccccc1)C[C@H]1c2ccccc2CN2C[C@@]1(N(=O)=O)C(=CC2)C
Title of publication	Diastereoselective construction of bridged piperidines through an interrupted dearomative reduction
Authors of publication	Han, Huabin; Wang, Lele; Niu, Xinyue; Li, Chaoyang; Xu, Yuanqing; Wang, Qilin
Journal of publication	Chemical Communications
Year of publication	2022
a	12.3385 ± 0.0005 Å
b	7.6142 ± 0.0003 Å
c	19.685 ± 0.0008 Å
α	90°
β	99.363 ± 0.004°
γ	90°
Cell volume	1824.72 ± 0.13 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	0.0533
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
276293 (current)	2022-06-28	cif/ Adding structures of 7130286, 7130287, 7130288 via cif-deposit CGI script.	7130288.cif