Crystallography Open Database

Information card for entry 4102334

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Structure parameters

Formula	C12 H12 N2 O2
Calculated formula	C12 H12 N2 O2
SMILES	c1c(/C=C2/C(=O)N(C(=N2)C)C)cccc1O
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	7.0404 ± 0.0008 Å
b	7.2141 ± 0.0007 Å
c	11.4902 ± 0.0011 Å
α	74.02 ± 0.006°
β	80.942 ± 0.006°
γ	75.193 ± 0.004°
Cell volume	540.02 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1891
Weighted residual factors for all reflections included in the refinement	0.2079
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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