Crystallography Open Database

Information card for entry 7130925

Preview

Coordinates	7130925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 N3 O4 S
Calculated formula	C32 H27 N3 O4 S
SMILES	S(c1c(NC(=O)[C@H](N2C(=O)c3c(C2=O)cccc3)[C@H](c2ccc(NC(=O)C)cc2)c2ccccc2)cccc1)C.S(c1c(NC(=O)[C@@H](N2C(=O)c3c(C2=O)cccc3)[C@@H](c2ccc(NC(=O)C)cc2)c2ccccc2)cccc1)C
Title of publication	Azobenzene-based unnatural amino acid scaffolds via Pd(II)-catalyzed C(sp3)-H arylation strategy
Authors of publication	Tomar, Radha; Suwasia, Sonam; Roychoudhury, Angshuman; Venkataramani, Sugumar; Babu, Srinivasarao Arulananda
Journal of publication	Chemical Communications
Year of publication	2022
a	20.4643 ± 0.0006 Å
b	8.6783 ± 0.0002 Å
c	15.5406 ± 0.0005 Å
α	90°
β	91.069 ± 0.003°
γ	90°
Cell volume	2759.46 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
278818 (current)	2022-10-27	cif/ Adding structures of 7130923, 7130924, 7130925 via cif-deposit CGI script.	7130925.cif