Crystallography Open Database

Information card for entry 4123253

Preview

Structure parameters

Formula	C23 H20 N2 O
Calculated formula	C23 H20 N2 O
SMILES	c1(=O)c(c(c2c(cccc2n1C)c1c(cccn1)C)c1ccccc1)C
Title of publication	Rh-Catalyzed Decarbonylative Coupling with Alkynes via C-C Activation of Isatins.
Authors of publication	Zeng, Rong; Dong, Guangbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	4
Pages of publication	1408 - 1411
a	13.9808 ± 0.0005 Å
b	14.997 ± 0.0005 Å
c	17.3046 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3628.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0974
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123253.cif
179034	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123253.cif
132878	2015-03-04	cif/ Updating files of 4123252, 4123253, 4123254, 4123255 Original log message: Adding full bibliography for 4123252--4123255.cif.	4123253.cif
129832	2015-01-17	cif/ Adding structures of 4123253 via cif-deposit CGI script.	4123253.cif