Crystallography Open Database

Information card for entry 4102332

Preview

Coordinates	4102332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N2 O2
Calculated formula	C12 H12 N2 O2
SMILES	N1=C(N(C)C(=O)C\1=C\c1cccc(O)c1)C
Title of publication	Topochemistry and Photomechanical Effects in Crystals of Green Fluorescent Protein-like Chromophores: Effects of Hydrogen Bonding and Crystal Packing
Authors of publication	Panče Naumov; Janusz Kowalik; Kyril M. Solntsev; Anthony Baldridge; Jong-Seok Moon; Christine Kranz; Laren M. Tolbert
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5845 - 5857
a	7.555 ± 0.004 Å
b	17.172 ± 0.008 Å
c	16.754 ± 0.008 Å
α	90°
β	90.999 ± 0.012°
γ	90°
Cell volume	2173.2 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1378
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.1997
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178769 (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 4/10/23.	4102332.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102332.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102332.cif
25197	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102332 via cif-deposit CGI script.	4102332.cif