Crystallography Open Database

Information card for entry 1553562

Preview

Coordinates	1553562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O2
Calculated formula	C17 H15 N O2
SMILES	O(c1ccc2c([nH]c(c2)C(=O)c2ccc(cc2)C)c1)C
Title of publication	Divergent reactivity of α-azidochalcones with metal β-diketonates: tunable synthesis of substituted pyrroles and indoles
Authors of publication	Rajaguru, Kandasamy; Mariappan, Arumugam; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	124
a	13.451 ± 0.004 Å
b	14.313 ± 0.004 Å
c	15.248 ± 0.004 Å
α	86.714 ± 0.004°
β	63.827 ± 0.003°
γ	90.014 ± 0.004°
Cell volume	2629.2 ± 1.3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
235140 (current)	2019-11-23	cif/ Adding structures of 1553562, 1553563, 1553564 via cif-deposit CGI script.	1553562.cif