Crystallography Open Database

Information card for entry 7159909

Preview

Coordinates	7159909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Br N2 O4 S2
Calculated formula	C31 H27 Br N2 O4 S2
SMILES	Brc1ccc(SC2=C(c3ccccc3)[C@@]34N(C2=O)[C@H](c2ccccc2)C(=O)N[C@@H]3CC(=O)C=C4)cc1.Brc1ccc(SC2=C(c3ccccc3)[C@]34N(C2=O)[C@@H](c2ccccc2)C(=O)N[C@H]3CC(=O)C=C4)cc1.S(=O)(C)C.S(=O)(C)C
Title of publication	A highly diastereoselective one-pot Ugi/radical spirocyclization/aza-Michael addition sequence.
Authors of publication	Khan, Salman; Chatterjee, Abhradeep; Nair, Akshay M.; Volla, Chandra M. R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	19
Pages of publication	3887 - 3892
a	13.7999 ± 0.0004 Å
b	15.4016 ± 0.0004 Å
c	27.5518 ± 0.0008 Å
α	87.085 ± 0.002°
β	81.887 ± 0.002°
γ	82.628 ± 0.002°
Cell volume	5746.1 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1215
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.2553
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7159909.cif
293245	2024-07-05	cif/ Updating files of 7159909 Original log message: Adding full bibliography for 7159909.cif.	7159909.cif
291328	2024-04-23	cif/ Adding structures of 7159909 via cif-deposit CGI script.	7159909.cif