Crystallography Open Database

Information card for entry 4029482

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Structure parameters

Formula	C20 H37 B2 N3 O5
Calculated formula	C20 H37 B2 N3 O5
SMILES	O1[B](OC(C1(C)C)(C)C)(OB1OC(C)(C)C(O1)(C)C)[n]1n[nH]c2c1CCCCCC2
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	10.4871 ± 0.0005 Å
b	11.1272 ± 0.0005 Å
c	19.6809 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2296.6 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0306
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4029482.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.	4029482.cif
119193	2014-07-05	cif/ Updating files of 4029482, 4029483 Original log message: Adding full bibliography for 4029482--4029483.cif.	4029482.cif
114568	2014-05-28	cif/ Adding structures of 4029482 via cif-deposit CGI script.	4029482.cif