Crystallography Open Database

Information card for entry 4513815

Preview

Coordinates	4513815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N3 O
Calculated formula	C17 H17 N3 O
SMILES	O1CCc2ccccc2[C@@H]1n1nnc2c1cc(c(c2)C)C
Title of publication	Ruthenium-Catalyzed C-H Bond Activation Approach to Azolyl Aminals and Hemiaminal Ethers, Mechanistic Evaluations, and Isomer Interconversion.
Authors of publication	Singh, Manish K.; Akula, Hari K.; Satishkumar, Sakilam; Stahl, Lothar; Lakshman, Mahesh K.
Journal of publication	ACS catalysis
Year of publication	2016
Journal volume	6
Journal issue	3
Pages of publication	1921 - 1928
a	8.6937 ± 0.0001 Å
b	8.2505 ± 0.0001 Å
c	9.8923 ± 0.0002 Å
α	90°
β	96.8229 ± 0.0007°
γ	90°
Cell volume	704.524 ± 0.019 Å³
Ambient diffraction temperature	99.98 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	0.0346
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.0952
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278046 (current)	2022-09-21	cod/ Updated space group information using the 'cif_filter' program.	4513815.cif
186238	2016-09-07	cif/ Updating files of 4513815 Original log message: Adding full bibliography for 4513815.cif.	4513815.cif
181423	2016-04-04	cif/ Updating files of 4513815 Original log message: Adding full bibliography for 4513815.cif.	4513815.cif
176761	2016-02-20	cif/ Adding structures of 4513815 via cif-deposit CGI script.	4513815.cif