Crystallography Open Database

Information card for entry 4028950

Preview

Coordinates	4028950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O3
Calculated formula	C21 H22 N2 O3
Title of publication	Study of the Cis to Trans Isomerization of 1-Phenyl-2,3-disubstituted Tetrahydro-β-carbolines at C(1). Evidence for the Carbocation-Mediated Mechanism
Authors of publication	Kumpaty, Hephzibah J.; Van Linn, Michael L.; Kabir, M. Shahjahan; Försterling, F. Holger; Deschamps, Jeffrey R.; Cook, James M.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	7
Pages of publication	2771 - 2779
a	12.2561 ± 0.0006 Å
b	9.8431 ± 0.0005 Å
c	14.5414 ± 0.0007 Å
α	90°
β	99.445 ± 0.001°
γ	90°
Cell volume	1730.46 ± 0.15 Å³
Cell temperature	103 ± 1 K
Ambient diffraction temperature	103 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178468 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89.	4028950.cif
99146	2014-01-30	cif/ Adding structures of 4028950 via cif-deposit CGI script.	4028950.cif