Crystallography Open Database

Information card for entry 1515955

Preview

Coordinates	1515955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N O
Calculated formula	C15 H21 N O
SMILES	CC(=C)C(=O)N(C)c1c(cccc1)C(C)(C)C
Title of publication	6pi-Photocyclization of O-tert-butylacrylanilides. N-substitution dictates the regiochemistry of cyclization.
Authors of publication	Ayitou, Anoklase Jean-Luc; Ugrinov, Angel; Sivaguru, J.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2009
Journal volume	8
Journal issue	6
Pages of publication	751 - 754
a	11.12 ± 0.016 Å
b	10.165 ± 0.015 Å
c	12.745 ± 0.018 Å
α	90°
β	108.04 ± 0.03°
γ	90°
Cell volume	1370 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1872
Weighted residual factors for all reflections included in the refinement	0.2029
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1515955.cif
112680	2014-05-03	cif/ Adding structures of 1515955, 1515956, 1515957 via cif-deposit CGI script.	1515955.cif