Crystallography Open Database

Information card for entry 1568422

Preview

Coordinates	1568422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 F3 N3 O2 S
Calculated formula	C27 H24 F3 N3 O2 S
Title of publication	Vicinal stereocenters <i>via</i> asymmetric allylic alkylation and Cope rearrangement: a straightforward route to functionally and stereochemically rich heterocycles.
Authors of publication	Nilova, Aleksandra; Mannchen, Michael D.; Noel, Abdias N.; Semenova, Evgeniya; Grenning, Alexander J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	10
Pages of publication	2755 - 2762
a	7.4828 ± 0.0003 Å
b	18.3087 ± 0.0007 Å
c	18.4701 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2530.41 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0491
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282283 (current)	2023-04-04	cif/ Updating files of 1568422, 1568423 Original log message: Adding full bibliography for 1568422--1568423.cif.	1568422.cif
280957	2023-02-20	cif/ Adding structures of 1568422, 1568423 via cif-deposit CGI script.	1568422.cif