Crystallography Open Database

Information card for entry 4109999

Preview

Coordinates	4109999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 O2
Calculated formula	C21 H32 O2
SMILES	C1CC[C@@]([C@H]2CC[C@@]34[C@H]([C@]12C)C[C@H]1[C@@](C3)([C@H]1C4)C)(C)C(=O)OC
Title of publication	16-Aza-ent-beyerane and 16-Aza-ent-trachylobane: Potent Mechanism-Based Inhibitors of Recombinantent-Kaurene Synthase from Arabidopsis thaliana
Authors of publication	Arnab Roy; Frank G. Roberts; P. Ross Wilderman; Ke Zhou; Reuben J. Peters; Robert M. Coates
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12453 - 12460
a	7.43 ± 0.002 Å
b	8.883 ± 0.002 Å
c	26.604 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1755.9 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.059
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109999.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109999.cif
58778	2012-05-30	cif/ Adding structures of 4109999 via cif-deposit CGI script.	4109999.cif