Crystallography Open Database

Information card for entry 4109767

Preview

Coordinates	4109767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O3
Calculated formula	C15 H18 O3
SMILES	O1C(=O)[C@H]([C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@@H]12)C)C)C
Title of publication	The Photoarrangement of α-Santonin is a Single-Crystal-to-Single-Crystal Reaction: A Long Kept Secret in Solid-State Organic Chemistry Revealed
Authors of publication	Arunkumar Natarajan; C. K. Tsai; Saeed I. Khan; Patrick McCarren; K. N. Houk; Miguel A. Garcia-Garibay
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9846 - 9847
a	6.9 ± 0.0006 Å
b	10.5226 ± 0.001 Å
c	34.483 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2503.7 ± 0.4 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	0.0361
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	4109767.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109767.cif
58545	2012-05-29	cif/ Adding structures of 4109767 via cif-deposit CGI script.	4109767.cif