Crystallography Open Database

Information card for entry 4029483

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Structure parameters

Formula	C8 H15 N3 O
Calculated formula	C8 H15 N3 O
SMILES	O.n1[nH]nc2c1CCCCCC2
Title of publication	Boryl azides in 1,3-dipolar cycloadditions.
Authors of publication	Müller, Matthias; Maichle-Mössmer, Cäcilia; Bettinger, Holger F.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	12
Pages of publication	5478 - 5483
a	7.2695 ± 0.0009 Å
b	15.2273 ± 0.0019 Å
c	8.6831 ± 0.0011 Å
α	90°
β	107.665 ± 0.005°
γ	90°
Cell volume	915.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0721
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	0.874
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029483.cif
178473	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029483.cif
119193	2014-07-05	cif/ Updating files of 4029482, 4029483 Original log message: Adding full bibliography for 4029482--4029483.cif.	4029483.cif
114569	2014-05-28	cif/ Adding structures of 4029483 via cif-deposit CGI script.	4029483.cif