Crystallography Open Database

Information card for entry 7157754

Preview

Coordinates	7157754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N O
Calculated formula	C27 H21 N O
SMILES	O1[C@@]2([C@@]3(CCCC=C3[C@]1(c1c2cccc1)c1ccccc1)C#N)c1ccccc1.O1[C@]2([C@]3(CCCC=C3[C@@]1(c1c2cccc1)c1ccccc1)C#N)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	14.8685 ± 0.0008 Å
b	8.0336 ± 0.0004 Å
c	16.456 ± 0.0009 Å
α	90°
β	93.1431 ± 0.0007°
γ	90°
Cell volume	1962.67 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0704
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
261759 (current)	2021-02-05	cif/ Updating files of 7157754, 7157755, 7157756 Original log message: Adding full bibliography for 7157754--7157756.cif.	7157754.cif
259443	2020-12-02	cif/ Adding structures of 7157754, 7157755, 7157756 via cif-deposit CGI script.	7157754.cif