Crystallography Open Database

Information card for entry 4108808

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Structure parameters

Formula	C21 H23 N O6
Calculated formula	C21 H23 N O6
SMILES	N1C(=C(C(C(=C1C)C(=O)OC)C#Cc1cc(OC)cc(OC)c1)C(=O)OC)C
Title of publication	Analyte-Triggered Gelation: Initiating Self-Assembly via Oxidation-Induced Planarization
Authors of publication	Jing Chen; Anne J. McNeil
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16496 - 16497
a	7.316 ± 0.0014 Å
b	9.663 ± 0.0019 Å
c	13.434 ± 0.003 Å
α	98.369 ± 0.003°
β	97.204 ± 0.003°
γ	91.651 ± 0.003°
Cell volume	931.1 ± 0.3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 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	0.054
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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