Crystallography Open Database

Information card for entry 4036357

Preview

Coordinates	4036357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 N6 O4
Calculated formula	C30 H26 N6 O4
SMILES	O=Cc1c2N(c3cccc(N(c4nc(N(c5cccc(N(c(n2)c(c1)C=O)C)c5)C)c(cc4C=O)C=O)C)c3)C
Title of publication	Selective Formylation of Azacalixpyridine Macrocycles and Their Transformation to Molecular Semicages.
Authors of publication	Ren, Wen-Sheng; Zhao, Liang; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9272 - 9278
a	10.07 ± 0.003 Å
b	10.403 ± 0.003 Å
c	12.774 ± 0.003 Å
α	70.851 ± 0.007°
β	79.601 ± 0.009°
γ	88.998 ± 0.011°
Cell volume	1242.1 ± 0.6 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0675
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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