Crystallography Open Database

Information card for entry 7246959

Preview

Coordinates	7246959.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2S,3R,6R,7R,E)-7-((4-bromobenzoyl)oxy)-6-methoxy-7-((R)-6-oxo-3,6-dihydro-2H-pyran-2-yl)hept-4-ene-2,3-diyl diacetate
Formula	C24 H27 Br O9
Calculated formula	C24 H27 Br O9
SMILES	Brc1ccc(C(=O)O[C@@H]([C@H](OC)/C=C/[C@@H](OC(=O)C)[C@@H](OC(=O)C)C)[C@@H]2OC(=O)C=CC2)cc1
Title of publication	Ternifolipyrons A–J: new cytotoxic α-pyrones from Isodon ternifolius (D. Don) Kudô
Authors of publication	Elshamy, Abdelsamed I.; Mohamed, Tarik A.; Swapana, Ningombam; Kasai, Yusuke; Noji, Masaaki; Efferth, Thomas; Imagawa, Hiroshi; Hegazy, Mohamed-Elamir F.; Umeyama, Akemi
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	29
Pages of publication	19710 - 19720
a	13.5903 ± 0.0013 Å
b	6.6575 ± 0.0006 Å
c	13.8833 ± 0.0013 Å
α	90°
β	100.193 ± 0.001°
γ	90°
Cell volume	1236.3 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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
284725 (current)	2023-06-30	cif/ Adding structures of 7246959 via cif-deposit CGI script.	7246959.cif