Crystallography Open Database

Information card for entry 7127781

Preview

Coordinates	7127781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Br N2 O2
Calculated formula	C20 H15 Br N2 O2
SMILES	Brc1ccc(cc1)[C@]12Oc3c([C@H](C[C@@H](O)C1(C#N)C#N)C2)cccc3
Title of publication	Asymmetric organocatalytic vinylogous Michael addition triggered triple-cascade reactions of 2-hydroxycinnamaldehydes and vinylogous nucleophiles: construction of benzofused oxabicyclo[3.3.1]nonane scaffolds.
Authors of publication	Wu, Hui-Chun; Wang, Chen; Chen, Ying-Han; Liu, Yan-Kai
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	14
Pages of publication	1762 - 1765
a	8.3888 ± 0.0011 Å
b	9.2869 ± 0.0012 Å
c	23.322 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1816.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1658
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.2058
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
262500 (current)	2021-03-05	cif/ Updating files of 7127781 Original log message: Adding full bibliography for 7127781.cif.	7127781.cif
260862	2021-01-09	cif/ Adding structures of 7127781 via cif-deposit CGI script.	7127781.cif