Crystallography Open Database

Information card for entry 4033021

Preview

Coordinates	4033021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 N O5
Calculated formula	C25 H31 N O5
SMILES	O=C1[C@@H](NC(=O)C\1=C(O)\[C@@H]1[C@@H]2[C@H](CC(=CC2)C)C=C[C@@H]1C)Cc1ccc(O)cc1.OC.O=C1[C@H](NC(=O)C\1=C(O)\[C@H]1[C@H]2[C@@H](CC(=CC2)C)C=C[C@H]1C)Cc1ccc(O)cc1.OC
Title of publication	Decalin-Containing Tetramic Acids and 4-Hydroxy-2-pyridones with Antimicrobial and Cytotoxic Activity from the Fungus Coniochaeta cephalothecoides Collected in Tibetan Plateau (Medog).
Authors of publication	Han, Junjie; Liu, Congcong; Li, Li; Zhou, Hui; Liu, Li; Bao, Li; Chen, Qian; Song, Fuhang; Zhang, Lixin; Li, Erwei; Liu, Ling; Pei, Yunfei; Jin, Cheng; Xue, Yanfen; Yin, Wenbing; Ma, Yanhe; Liu, Hongwei
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	21
Pages of publication	11474 - 11486
a	14.3407 ± 0.0004 Å
b	12.2598 ± 0.0004 Å
c	25.881 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4550.2 ± 0.2 Å³
Cell temperature	103.4 K
Ambient diffraction temperature	103.4 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202745 (current)	2017-11-07	cif/ Updating files of 4033021, 4033022 Original log message: Adding full bibliography for 4033021--4033022.cif.	4033021.cif
202311	2017-10-26	cif/ Adding structures of 4033021, 4033022 via cif-deposit CGI script.	4033021.cif