Crystallography Open Database

Information card for entry 4021454

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Structure parameters

Formula	C154 H178 N20 O28
Calculated formula	C154 H178 N20 O28
SMILES	c1ccccc1NC(=O)c1cc(OCC(C)C)c2ccc3c(OCC(C)C)cc(nc3c2n1)C(=O)Nc1ccccc1NC(=O)c1nc2c(c(OCC(C)C)c1)ccc1c(OCC(C)C)cc(nc21)C(=O)Nc1ccccc1NC(=O)c1cc(c2ccc3c(cc(C(=O)Nc4c(NC(=O)c5nc6c(ccc7c(OCC(C)C)cc(nc67)C(=O)Nc6c(NC(=O)c7nc8c(ccc9c(cc(C(=O)Nc%10ccccc%10)nc89)OCC(C)C)c(OCC(C)C)c7)cccc6)c(OCC(C)C)c5)cccc4)nc3c2n1)OCC(C)C)OCC(C)C.CO.CO.CO.CO.CO.CO.CO.CO
Title of publication	Phenanthroline Dicarboxamide-Based Helical Foldamers: Stable Helical Structures in Methanol
Authors of publication	Zhi-Qiang Hu; Hai-Yu Hu; Chuan-Feng Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	1131 - 1138
a	19.598 ± 0.004 Å
b	15.696 ± 0.003 Å
c	24.508 ± 0.005 Å
α	90°
β	100.17 ± 0.03°
γ	90°
Cell volume	7421 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.3212
Residual factor for significantly intense reflections	0.1859
Weighted residual factors for significantly intense reflections	0.4474
Weighted residual factors for all reflections included in the refinement	0.4905
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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