Crystallography Open Database

Information card for entry 2242813

Preview

Coordinates	2242813.cif
Structure factors	2242813.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	Pulcherrimin C monohydrate
Chemical name	5,6-Bis(benzoyloxy)-4a-hydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-4-carboxylic acid monohydrate
Formula	C34 H38 O9
Calculated formula	C34 H38 O9
SMILES	O[C@@]12[C@](CCC[C@@]2([C@@H]2[C@@H]([C@@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)[C@H](c1c(occ1)C2)C)C)(C(=O)O)C.O
Title of publication	Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100K
Authors of publication	Kumar, Rajesh; Ogbeide, K. Osahon; Mujeeb-Ur-Rehman; Owolabi, Bodunde; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	2
Pages of publication	119 - 123
a	11.8027 ± 0.0007 Å
b	13.2843 ± 0.0008 Å
c	19.0835 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2992.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0469
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213110 (current)	2019-01-16	cif/ hkl/ Adding structures of 2242813 via cif-deposit CGI script.	2242813.cif 2242813.hkl