Crystallography Open Database

Information card for entry 1505808

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Structure parameters

Formula	C10 H10 Br N O2
Calculated formula	C10 H10 Br N O2
SMILES	Brc1cc2c(N(C(=O)OC)CC2)cc1
Title of publication	Synthesis of bromoindole alkaloids from Laurencia brongniartii.
Authors of publication	Suárez-Castillo, Oscar R; Beiza-Granados, Lidia; Meléndez-Rodríguez, Myriam; Alvarez-Hernández, Alejandro; Morales-Ríos, Martha S; Joseph-Nathan, Pedro
Journal of publication	Journal of natural products
Year of publication	2006
Journal volume	69
Journal issue	11
Pages of publication	1596 - 1600
a	12.3702 ± 0.0012 Å
b	8.451 ± 0.0009 Å
c	19.563 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2045.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0752
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	0.843
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505808.cif
176729	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.	1505808.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505808.cif
47755	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505808 via cif-deposit CGI script.	1505808.cif