Crystallography Open Database

Information card for entry 1507576

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Structure parameters

Formula	C15 H10 Br N
Calculated formula	C15 H10 Br N
SMILES	Brc1ccc(c2cnc3ccccc3c2)cc1
Title of publication	Iron-Promoted Tandem Reaction of Anilines with Styrene Oxides via C-C Cleavage for the Synthesis of Quinolines.
Authors of publication	Zhang, Yicheng; Wang, Min; Li, Pinhua; Wang, Lei
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	2206 - 2209
a	14.1173 ± 0.0012 Å
b	5.8848 ± 0.0007 Å
c	14.7685 ± 0.0014 Å
α	90°
β	109.122 ± 0.01°
γ	90°
Cell volume	1159.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1148
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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.	1507576.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.	1507576.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507576.cif
57533	2012-05-18	cif/ Adding structures of 1507576 via cif-deposit CGI script.	1507576.cif