Crystallography Open Database

Information card for entry 7026721

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Structure parameters

Formula	C16 H23 N3 O2
Calculated formula	C16 H23 N3 O2
Title of publication	Clusters for alkyne-azide click reactions.
Authors of publication	Heinz, Philipp; Puchberger, Michael; Bendova, Maria; Baumann, Stefan O.; Schubert, Ulrich
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	33
Pages of publication	7640 - 7644
a	10.6747 ± 0.0013 Å
b	11.2454 ± 0.0014 Å
c	12.4003 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1488.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7026721.cif
179973	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/67.	7026721.cif
93572	2014-01-13	cif/ Adding structures of 7026719, 7026720, 7026721 via cif-deposit CGI script.	7026721.cif