Crystallography Open Database

Information card for entry 1506687

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Structure parameters

Formula	C38 H48 N4 O8
Calculated formula	C38 H48 N4 O8
SMILES	O=C1C(c2c(C(=CNc3ccccc3NC(=O)OC(C)(C)C)C1=O)cccc2)=CNc1c(NC(=O)OC(C)(C)C)cccc1.OCC.OCC
Title of publication	Tautomerization in naphthalenediimines: a keto-enamine Schiff base macrocycle.
Authors of publication	Gallant, Amanda J.; Yun, Michael; Sauer, Marc; Yeung, Charles S.; MacLachlan, Mark J.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	22
Pages of publication	4827 - 4830
a	11.067 Å
b	11.991 Å
c	14.815 Å
α	101.06°
β	93.76°
γ	95.58°
Cell volume	1913.2 Å³
Cell temperature	173 ± 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	0.201
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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