Crystallography Open Database

Information card for entry 1504501

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Structure parameters

Formula	C10 H8 Br N O
Calculated formula	C10 H8 Br N O
SMILES	Br[C@H]1[C@@H](c2c(C1)cccc2)N=C=O
Title of publication	Thermal rearrangement of 2-bromooxazolines to 2-bromoisocyanates.
Authors of publication	Foltz, Carole; Bellemin-Laponnaz, Stéphane; Enders, Markus; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	2
Pages of publication	305 - 308
a	7.8071 ± 0.001 Å
b	8.0417 ± 0.001 Å
c	14.2852 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	896.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
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.	1504501.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.	1504501.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504501.cif
42118	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504501, 1504502 via cif-deposit CGI script.	1504501.cif