Crystallography Open Database

Information card for entry 4103769

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Structure parameters

Formula	C13 H14 N2 O2
Calculated formula	C13 H14 N2 O2
SMILES	C1(=O)C(=C\c2ccc(cc2)OC)\N=C(C)N1C
Title of publication	Activation and Tuning of Green Fluorescent Protein Chromophore Emission by Alkyl Substituent-Mediated Crystal Packing
Authors of publication	Jian Dong; Kyril M. Solntsev; Laren M. Tolbert
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	662 - 670
a	11.4832 ± 0.0004 Å
b	7.7162 ± 0.0003 Å
c	13.3246 ± 0.0005 Å
α	90°
β	102.553 ± 0.002°
γ	90°
Cell volume	1152.43 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0384
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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