Crystallography Open Database

Information card for entry 7219548

7219547 << 7219548 >> 7219549

Preview

Coordinates	7219548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 N O
Calculated formula	C8 H7 N O
SMILES	n1c2c(C(=O)CC2)ccc1
Title of publication	Synthesis of 6,7-dihydro-5H-cyclopenta[b]pyridin-5-one analogues through manganese-catalyzed oxidation of the CH2adjacent to pyridine moiety in water
Authors of publication	Ren, Lanhui; Wang, Lianyue; Lv, Ying; Shang, Sensen; Chen, Bo; Gao, Shuang
Journal of publication	Green Chem.
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	2369
a	7.5044 ± 0.0013 Å
b	11.9291 ± 0.0019 Å
c	14.8473 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1329.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219548.cif
138770	2015-06-07	cif/ Updating files of 7219548 Original log message: Adding full bibliography for 7219548.cif.	7219548.cif
131819	2015-02-13	cif/ Adding structures of 7219548 via cif-deposit CGI script.	7219548.cif