Crystallography Open Database

Information card for entry 7230089

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Coordinates	7230089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H15 N3 O4
Calculated formula	C11 H15 N3 O4
Title of publication	Three-way competition in a topochemical reaction: permutative azide‒alkyne cycloaddition reactions leading to a vast library of products in the crystal
Authors of publication	Hema, Kuntrapakam; Sureshan, Kana M.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	11
Pages of publication	1478
a	10.9281 ± 0.0002 Å
b	9.8404 ± 0.0003 Å
c	11.7942 ± 0.0003 Å
α	90°
β	97.535 ± 0.001°
γ	90°
Cell volume	1257.36 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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