Crystallography Open Database

Information card for entry 4035602

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Structure parameters

Formula	C24 H22 N2 O2
Calculated formula	C24 H22 N2 O2
SMILES	O=C1NC(=O)C(=C(C)C)/C1=C(\c1c2c(n(c1c1ccccc1)C)cccc2)C
Title of publication	Photochromic Indolyl Fulgimides as Chromo-pharmacophores Targeting Sirtuins.
Authors of publication	Simeth, Nadja A.; Altmann, Lisa-Marie; Wössner, Nathalie; Bauer, Elisabeth; Jung, Manfred; König, Burkhard
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	7919 - 7927
a	8.4787 ± 0.0004 Å
b	8.6972 ± 0.0004 Å
c	15.3983 ± 0.0007 Å
α	75.798 ± 0.004°
β	75.711 ± 0.004°
γ	61.508 ± 0.005°
Cell volume	956.17 ± 0.09 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 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	0.039
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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