Crystallography Open Database

Information card for entry 1550580

Preview

Coordinates	1550580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Br N2 O S
Calculated formula	C18 H17 Br N2 O S
SMILES	Brc1ccc([C@@H]2N=C3Sc4c(N3[C@@H](O)[C@H]2C)ccc(c4)C)cc1
Title of publication	Chiral Phosphoric Acid-Catalyzed Enantioselective Construction of Structurally Diverse Benzothiazolopyrimidines
Authors of publication	JARRIGE , Lucie; Glavač, Danijel; Levitre, Guillaume; Retailleau, Pascal; Bernadat, Guillaume; Neuville, luc; Masson, Geraldine
Journal of publication	Chemical Science
Year of publication	2019
a	9.6687 ± 0.0007 Å
b	8.1636 ± 0.0005 Å
c	11.2423 ± 0.0008 Å
α	90°
β	104.07 ± 0.007°
γ	90°
Cell volume	860.75 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
213536 (current)	2019-02-08	cif/ Adding structures of 1550579, 1550580 via cif-deposit CGI script.	1550580.cif