Crystallography Open Database

Information card for entry 1570172

Preview

Coordinates	1570172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 O6
Calculated formula	C19 H18 O6
SMILES	o1ccc(c1)[C@H]1OC(=O)[C@]2(C1)[C@@H](C[C@@H]1OC(=O)C3=C1[C@@H]2CC(=O)C3)C
Title of publication	Enantioselective and collective total synthesis of pentacyclic 19-<i>nor</i>-clerodanes.
Authors of publication	Zhang, Zhi-Mao; Zhang, Junliang; Cai, Quan
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	44
Pages of publication	12598 - 12605
a	6.9574 ± 0.0001 Å
b	10.4076 ± 0.0002 Å
c	22.6105 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1637.22 ± 0.05 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288721 (current)	2024-01-06	cif/ Updating files of 1570171, 1570172, 1570173 Original log message: Adding full bibliography for 1570171--1570173.cif.	1570172.cif
287078	2023-10-24	cif/ Adding structures of 1570171, 1570172, 1570173 via cif-deposit CGI script.	1570172.cif