Crystallography Open Database

Information card for entry 1505444

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Structure parameters

Formula	C48 H54 N6 O6
Calculated formula	C48 H54 N6 O6
SMILES	n1c2nc(nc1Oc1c(OCc3ccccc3)c(Oc3nc(nc(n3)C(C)(C)C)Oc3c(OCc4ccccc4)c(O2)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C
Title of publication	Formation and conformational conversion of flattened partial cone oxygen bridged calix[2]arene[2]triazines.
Authors of publication	Wang, Qi-Qiang; Wang, De-Xian; Zheng, Qi-Yu; Wang, Mei-Xiang
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	15
Pages of publication	2847 - 2850
a	14.451 ± 0.003 Å
b	17.782 ± 0.004 Å
c	19.083 ± 0.004 Å
α	89.89 ± 0.03°
β	107.15 ± 0.03°
γ	90.21 ± 0.03°
Cell volume	4685.6 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2244
Residual factor for significantly intense reflections	0.1513
Weighted residual factors for significantly intense reflections	0.4055
Weighted residual factors for all reflections included in the refinement	0.4439
Goodness-of-fit parameter for all reflections included in the refinement	1.236
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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