Crystallography Open Database

Information card for entry 4033607

Preview

Structure parameters

Formula	C26 H24 Br N3 O4 S
Calculated formula	C26 H24 Br N3 O4 S
SMILES	Brc1cc(c2nc(oc2OC)[C@@H]2N(NS(=O)(=O)c3ccc(cc3)C)CCc3c2cccc3)ccc1
Title of publication	<i>Cinchona</i> Alkaloid Squaramide-Catalyzed Asymmetric Ugi-Type Reaction of Isocyanoacetates with C,N-Cyclic Azomethine Imines: Access to Chiral Oxazole-Substituted Tetrahydroisoquinolines.
Authors of publication	Zhao, Zi-Qiang; Zhao, Xiao-Li; Shi, Min; Zhao, Mei-Xin
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	11.8479 ± 0.0002 Å
b	10.0191 ± 0.0001 Å
c	11.9095 ± 0.0002 Å
α	90°
β	116.482 ± 0.002°
γ	90°
Cell volume	1265.39 ± 0.04 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	0.0436
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033607.cif
219599	2019-10-28	cif/ Adding structures of 4033607 via cif-deposit CGI script.	4033607.cif