Crystallography Open Database

Information card for entry 4028951

Preview

Coordinates	4028951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 N3 O4
Calculated formula	C27 H25 N3 O4
SMILES	[C@H]1(N([C@@H](Cc2c3ccccc3[nH]c12)C(=O)OCC)Cc1ccccc1)c1ccc(N(=O)=O)cc1
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	7.7011 ± 0.0005 Å
b	7.6079 ± 0.0005 Å
c	38.271 ± 0.003 Å
α	90°
β	93.031 ± 0.001°
γ	90°
Cell volume	2239.1 ± 0.3 Å³
Cell temperature	103 ± 1 K
Ambient diffraction temperature	103 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
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.	4028951.cif
99147	2014-01-30	cif/ Adding structures of 4028951 via cif-deposit CGI script.	4028951.cif