Crystallography Open Database

Information card for entry 4026635

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Structure parameters

Formula	C12 H11 Br N2 O2
Calculated formula	C12 H11 Br N2 O2
SMILES	Brc1ccc(O)c(/C=C/2N=C(N(C2=O)C)C)c1
Title of publication	Excited-State Intramolecular Proton Transfer Molecules Bearing o-Hydroxy Analogues of Green Fluorescent Protein Chromophore
Authors of publication	Wei-Ti Chuang; Cheng-Chih Hsieh; Chin-Hung Lai; Cheng-Hsuan Lai; Chun-Wei Shih; Kew-Yu Chen; Wen-Yi Hung; Yu-Hsiang Hsu; Pi-Tai Chou
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8189 - 8202
a	6.6242 ± 0.0002 Å
b	21.6424 ± 0.0006 Å
c	8.2186 ± 0.0003 Å
α	90°
β	104.05 ± 0.001°
γ	90°
Cell volume	1143 ± 0.06 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0319
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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