Crystallography Open Database

Information card for entry 4030286

Preview

Coordinates	4030286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Br N O3
Calculated formula	C24 H22 Br N O3
SMILES	Brc1cc2c(n(c3c4c(cccc4)C=C(Cc23)C(=O)C)C(=O)OC(C)(C)C)cc1
Title of publication	Formation of Cyclohepta[b]indole Scaffolds via Heck Cyclization: A Strategy for Structural Analogues of Ervatamine Group of Indole Alkaloid.
Authors of publication	Goswami, Progyashree; Borah, Arun Jyoti; Phukan, Prodeep
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	438
a	16.9222 ± 0.0014 Å
b	10.4851 ± 0.0008 Å
c	23.796 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4222.1 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178481 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02.	4030286.cif
130711	2015-02-04	cif/ Updating files of 4030286, 4030287, 4030288 Original log message: Adding full bibliography for 4030286--4030288.cif.	4030286.cif
128316	2014-12-06	cif/ Adding structures of 4030286 via cif-deposit CGI script.	4030286.cif