Crystallography Open Database

Information card for entry 4516768

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Structure parameters

Common name	azide_3h
Chemical name	azide_3h
Formula	C15 H23 N3 O3
Calculated formula	C15 H23 N3 O3
SMILES	[C@@]1([C@@H]2CC[C@H]([C@@H]3CC[C@@]([C@H]([C@H]23)OC1=O)(C)O)C)(C)N=N#N
Title of publication	Late Stage Azidation of Complex Molecules.
Authors of publication	Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.
Journal of publication	ACS central science
Year of publication	2016
Journal volume	2
Journal issue	10
Pages of publication	715 - 724
a	6.1715 ± 0.0003 Å
b	10.419 ± 0.0006 Å
c	22.9681 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1476.87 ± 0.14 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	0.0301
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516768.cif
239524	2019-11-24	cif/ Adding structures of 4516768 via cif-deposit CGI script.	4516768.cif