Crystallography Open Database

Information card for entry 1574365

Preview

Coordinates	1574365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 O6
Calculated formula	C21 H24 O6
SMILES	O1C(=C(C(=O)OCC)C(=O)C1(C)C)[C@H]1[C@@H](C(=O)c2c([C@@]1(O)C)cccc2)C.O1C(=C(C(=O)OCC)C(=O)C1(C)C)[C@@H]1[C@H](C(=O)c2c([C@]1(O)C)cccc2)C
Title of publication	Asymmetric total synthesis of penicilfuranone A through an NHC-catalyzed umpolung strategy
Authors of publication	Ding, Yiming; Long, Xianwen; Zhang, Jingwei; Qu, Chunlei; Wang, Peng; Yang, Xiaodong; Puno, Pema-Tenzin; Deng, Jun
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	19
Pages of publication	8302 - 8308
a	8.9343 ± 0.0002 Å
b	19.9249 ± 0.0005 Å
c	11.1682 ± 0.0004 Å
α	90°
β	106.262 ± 0.003°
γ	90°
Cell volume	1908.57 ± 0.1 Å³
Cell temperature	104 ± 7 K
Ambient diffraction temperature	104 ± 7 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
300593 (current)	2025-07-06	cif/ Updating files of 1574363, 1574364, 1574365 Original log message: Adding full bibliography for 1574363--1574365.cif.	1574365.cif
299217	2025-04-09	cif/ Adding structures of 1574363, 1574364, 1574365 via cif-deposit CGI script.	1574365.cif