Crystallography Open Database

Information card for entry 8106578

Preview

Coordinates	8106578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 O4
Calculated formula	C20 H24 O4
SMILES	O1[C@@H](C)Cc2c(O)c3C(=O)C[C@H]4[C@]5([C@@H](CC[C@@]4(c3c(O)c12)C)C5)C
Title of publication	Crystal structure of (16S)-12,16-epoxy-11,14-dihydroxy-17(15/16)-abeo-3a,18-cyclo-8,11,13-abietatrien-7-one, C20H24O4
Authors of publication	Yousaf, Muhammad; Nur-e-Alam, Mohammad; Ghabbour, Hazem A.; Al-Oqai, Mai; Al-Rehaily, Adnan J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	483 - 484
a	8.3007 ± 0.0004 Å
b	12.0111 ± 0.0006 Å
c	17.0604 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1700.93 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1126
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280584 (current)	2023-01-25	cif/ Adding structures of 8106578 via cif-deposit CGI script.	8106578.cif