Crystallography Open Database

Information card for entry 4134010

Preview

Coordinates	4134010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O2
Calculated formula	C23 H20 N2 O2
SMILES	c12ccccc1c1c(C(=O)N3C(CCC1=O)/C(=C/c1ccccc1)CC3)[nH]2
Title of publication	Rhodacyclopentanones as Linchpins for the Atom Economical Assembly of Diverse Polyheterocycles.
Authors of publication	Wang, Gang-Wei; Boyd, Olivia; Young, Tom A.; Bertrand, Sophie M.; Bower, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	1740 - 1745
a	10.1059 ± 0.0002 Å
b	14.1498 ± 0.0003 Å
c	14.8124 ± 0.0003 Å
α	64.5952 ± 0.0011°
β	86.5106 ± 0.0011°
γ	71.9003 ± 0.0012°
Cell volume	1812.14 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200.01 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	0.0655
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
247527 (current)	2020-02-04	cif/ Updating files of 4134008, 4134009, 4134010, 4134011, 4134012, 4134013, 4134014 Original log message: Adding full bibliography for 4134008--4134014.cif.	4134010.cif
247147	2020-01-24	cif/ Adding structures of 4134010 via cif-deposit CGI script.	4134010.cif