Crystallography Open Database

Information card for entry 1502465

Preview

Coordinates	1502465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N5 O4
Calculated formula	C23 H19 N5 O4
SMILES	O=C(NC=NOCc1ccccc1)c1nc(ccc1)C(=O)NC=NOCc1ccccc1
Title of publication	Alkoxyamine-derived formamidines: configurational control and molecular folding.
Authors of publication	Zhao, Weiwen; Wang, Ruiyao; Mosey, Nicholas J.; Petitjean, Anne
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	19
Pages of publication	5160 - 5163
a	9.764 ± 0.003 Å
b	4.8363 ± 0.0015 Å
c	45.628 ± 0.014 Å
α	90°
β	91.567 ± 0.005°
γ	90°
Cell volume	2153.8 ± 1.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1782
Residual factor for significantly intense reflections	0.1444
Weighted residual factors for significantly intense reflections	0.329
Weighted residual factors for all reflections included in the refinement	0.3461
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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