Crystallography Open Database

Information card for entry 1504956

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Structure parameters

Formula	C138 H160 N16 O26
Calculated formula	C138 H160 N16 O26
SMILES	O=C(Nc1ccccc1)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1NC(=O)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1cccc2c1C(=O)c1c(NC(=O)c3nc4c(c(OCC(C)C)c3)ccc3c(OCC(C)C)cc(nc43)C(=O)Nc3ccccc3NC(=O)c3nc4c(c(OCC(C)C)c3)ccc3c(OCC(C)C)cc(nc43)C(=O)Nc3ccccc3)cccc1C2=O.O.O.OCC.OCC.OCC.OCC.OCC.OCC
Title of publication	Folding-induced selective hydrogenation of helical 9,10-anthraquinone analogues.
Authors of publication	Hu, Hai-Yu; Xiang, Jun-Feng; Cao, Jing; Chen, Chuan-Feng
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	5035 - 5038
a	16.062 ± 0.004 Å
b	20.088 ± 0.005 Å
c	22.642 ± 0.006 Å
α	84.27 ± 0.03°
β	70.17 ± 0.02°
γ	67.43 ± 0.03°
Cell volume	6342 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.2082
Residual factor for significantly intense reflections	0.1533
Weighted residual factors for significantly intense reflections	0.3804
Weighted residual factors for all reflections included in the refinement	0.419
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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