Crystallography Open Database

Information card for entry 7157756

Preview

Coordinates	7157756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 N O2
Calculated formula	C23 H29 N O2
SMILES	O1C(=C2CCCC=C2[C@@H]2CCCC[C@]12N1CCOCC1)c1ccccc1.O1C(=C2CCCC=C2[C@H]2CCCC[C@@]12N1CCOCC1)c1ccccc1
Title of publication	Generation and trapping of electron-deficient 1,2-cyclohexadienes. Unexpected hetero-Diels-Alder reactivity.
Authors of publication	Wang, Baolei; Constantin, Marius-Georgian; Singh, Simarpreet; Zhou, Yuqiao; Davis, Rebecca L.; West, F. G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	2
Pages of publication	399 - 405
a	15.4338 ± 0.0003 Å
b	8.3344 ± 0.0002 Å
c	16.0463 ± 0.0003 Å
α	90°
β	110.518 ± 0.0008°
γ	90°
Cell volume	1933.12 ± 0.07 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0455
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261759 (current)	2021-02-05	cif/ Updating files of 7157754, 7157755, 7157756 Original log message: Adding full bibliography for 7157754--7157756.cif.	7157756.cif
259443	2020-12-02	cif/ Adding structures of 7157754, 7157755, 7157756 via cif-deposit CGI script.	7157756.cif