Crystallography Open Database

Information card for entry 4024697

Preview

Coordinates	4024697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 N6 O4
Calculated formula	C32 H34 N6 O4
SMILES	O=C(OC(C)(C)C)N1c2nc(Nc3cc(Nc4nc(N(c5cc1ccc5)C(=O)OC(C)(C)C)ccc4)ccc3)ccc2
Title of publication	Synthesis, Structure, and Reactions of NH-Bridged Calix[m]arene[n]pyridines
Authors of publication	Bo Yao; De-Xian Wang; Han-Yuan Gong; Zhi-Tang Huang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	5361 - 5368
a	9.4503 ± 0.0019 Å
b	25.929 ± 0.005 Å
c	23.646 ± 0.005 Å
α	90°
β	96.66 ± 0.03°
γ	90°
Cell volume	5755 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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