Crystallography Open Database

Information card for entry 1529881

Preview

Coordinates	1529881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N3 O2
Calculated formula	C14 H15 N3 O2
SMILES	n1c(c(c(cn1)C)C)C(=O)Nc1ccc(OC)cc1
Title of publication	A Straightforward Approach toward Multifunctionalized Pyridazines via Imination/Electrocyclization.
Authors of publication	Komkov, Alexander V.; Komendantova, Anna S.; Menchikov, Leonid G.; Chernoburova, Elena I.; Volkova, Yulia A.; Zavarzin, Igor V.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3734 - 3737
a	6.6041 ± 0.0009 Å
b	7.3454 ± 0.001 Å
c	25.445 ± 0.003 Å
α	90°
β	90.254 ± 0.003°
γ	90°
Cell volume	1234.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0675
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
154532 (current)	2015-09-05	cif/ Adding structures of 1529881 via cif-deposit CGI script.	1529881.cif