Crystallography Open Database

Information card for entry 1516000

Preview

Coordinates	1516000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O2
Calculated formula	C20 H21 N O2
SMILES	O1C(=O)N(/C=C(C(C)c2ccccc2)/c2ccccc2)[C@H](C1)C
Title of publication	Vibrational deactivation of singlet oxygen: does it play a role in stereoselectivity during photooxygenation?
Authors of publication	Solomon, Marissa; Sivaguru, J.; Jockusch, Steffen; Adam, Waldemar; Turro, Nicholas J.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2008
Journal volume	7
Journal issue	5
Pages of publication	531 - 533
a	12.219 ± 0.002 Å
b	6.766 ± 0.001 Å
c	20.899 ± 0.004 Å
α	90°
β	105.443 ± 0.002°
γ	90°
Cell volume	1665.4 ± 0.5 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516000.cif
113200	2014-05-08	cif/ Adding structures of 1516000 via cif-deposit CGI script.	1516000.cif