Crystallography Open Database

Information card for entry 1516811

Preview

Coordinates	1516811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Br N O5
Calculated formula	C20 H22 Br N O5
SMILES	Brc1ccc2N(C[C@]3(c2c1)CCC(C(=C)C3)(C(=O)OC)C(=O)OC)C(=O)C
Title of publication	Pd(0)-Catalyzed Alkenylation and Allylic Dearomatization Reactions between Nucleophile-Bearing Indoles and Propargyl Carbonate.
Authors of publication	Gao, Run-Duo; Liu, Chuan; Dai, Li-Xin; Zhang, Wei; You, Shu-Li
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	3919 - 3921
a	6.9109 ± 0.0011 Å
b	13.975 ± 0.002 Å
c	10.4052 ± 0.0016 Å
α	90°
β	106.962 ± 0.003°
γ	90°
Cell volume	961.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516811.cif
121354	2014-08-05	cif/ Updating files of 1516811 Original log message: Adding full bibliography for 1516811.cif.	1516811.cif
118962	2014-07-04	cif/ Adding structures of 1516811 via cif-deposit CGI script.	1516811.cif