Crystallography Open Database

Information card for entry 8000149

Preview

Coordinates	8000149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.5 H30.5 Cl1.5 O6
Calculated formula	C20.5 H30.5 Cl1.5 O6
SMILES	ClC(Cl)Cl.O1[C@]2(O)[C@H](O)C3=C[C@](C)(C[C@@H](O)[C@]3(O)[C@@]3([C@]2(O)C(C)(CCC3)C)C1)C=C
Title of publication	Four Pimarane Diterpenes from Marine Fungus: Chloroform Incorporated in Crystal Lattice for Absolute Configuration Analysis by X-ray
Authors of publication	Yoshida, Sanae; Kito, Keijiro; Ooi, Takashi; Kanoh, Kaneo; Shizuri, Yoshikazu; Kusumi, Takenori
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	11
Pages of publication	1386
a	12.653 ± 0.006 Å
b	13.068 ± 0.007 Å
c	25.67 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	4245 ± 3 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000149.cif
125696	2014-10-22	cif/8 Fixing a few Z values and formulae	8000149.cif
94295	2014-01-22	cif/ Adding structures of 8000148, 8000149, 8000150, 8000151 via cif-deposit CGI script.	8000149.cif