Crystallography Open Database

Information card for entry 1568266

Preview

Coordinates	1568266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O2
Calculated formula	C17 H18 O2
SMILES	O=C(OC)[C@@]1([C@@H]2[C@H]1C(=CC(=C2)C)C)c1ccccc1.O=C(OC)[C@]1([C@H]2[C@@H]1C(=CC(=C2)C)C)c1ccccc1
Title of publication	Asymmetric synthesis of complex tricyclo[3.2.2.0]nonenes from racemic norcaradienes: kinetic resolution <i>via</i> Diels-Alder reaction.
Authors of publication	Wang, Siyuan; Zhou, Yuqiao; Xiao, Wanlong; Li, Zegong; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	7
Pages of publication	1844 - 1851
a	9.7199 ± 0.0003 Å
b	17.3733 ± 0.0006 Å
c	8.5275 ± 0.0003 Å
α	90°
β	106.832 ± 0.001°
γ	90°
Cell volume	1378.32 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0564
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
281379 (current)	2023-03-04	cif/ Updating files of 1568266, 1568267, 1568268, 1568269 Original log message: Adding full bibliography for 1568266--1568269.cif.	1568266.cif
280312	2023-01-13	cif/ Adding structures of 1568266, 1568267, 1568268, 1568269 via cif-deposit CGI script.	1568266.cif