Crystallography Open Database

Information card for entry 4109768

Preview

Coordinates	4109768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O3
Calculated formula	C15 H18 O3
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	6.9317 ± 0.0007 Å
b	10.8194 ± 0.001 Å
c	34.414 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2580.9 ± 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	0.1592
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.22
Goodness-of-fit parameter for all reflections included in the refinement	1.228
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178843 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97.	4109768.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109768.cif
58546	2012-05-29	cif/ Adding structures of 4109768 via cif-deposit CGI script.	4109768.cif