Crystallography Open Database

Information card for entry 1572168

Preview

Coordinates	1572168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 O3
Calculated formula	C21 H26 O3
SMILES	O(c1cc2c(C(=O)C[C@H]3C(=C)C(=C)[C@H](O)C[C@]23C)cc1C(C)C)C
Title of publication	Biomimetic total synthesis of the reported structure of (+)-selaginedorffone B
Authors of publication	Kundu, Sourav; Jana, Debgopal; Mandal, Nilangshu; Mondal, Ayan; Murmu, Ranjit; Roy, Nanda Kishore; Datta, Ayan; Bisai, Alakesh
Journal of publication	Chemical Science
Year of publication	2024
a	6.7962 ± 0.0001 Å
b	21.0544 ± 0.0002 Å
c	25.6129 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3664.95 ± 0.07 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 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	0.042
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1572168.cif
293538	2024-07-26	cif/ Adding structures of 1572167, 1572168, 1572169 via cif-deposit CGI script.	1572168.cif