Crystallography Open Database

Information card for entry 8000150

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Structure parameters

Formula	C20 H28 O5
Calculated formula	C20 H28 O5
SMILES	O[C@]12[C@@]34CO[C@](O)(C(=O)C2=C[C@@](CC1)(C)C=C)[C@@]4(O)C(C)(CCC3)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	22.397 ± 0.009 Å
b	10.14 ± 0.003 Å
c	8.257 ± 0.003 Å
α	90°
β	106.03 ± 0.03°
γ	90°
Cell volume	1802.3 ± 1.1 Å³
Cell temperature	173.1 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.049
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000150.cif
176466	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000150.cif
94295	2014-01-22	cif/ Adding structures of 8000148, 8000149, 8000150, 8000151 via cif-deposit CGI script.	8000150.cif