Crystallography Open Database

Information card for entry 1504502

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Structure parameters

Formula	C14 H20 N2 O
Calculated formula	C14 H20 N2 O
SMILES	C(=O)(N1[C@H](C1)C(C)C)N[C@H](c1ccccc1)C
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	5.1912 ± 0.0007 Å
b	11.6401 ± 0.0015 Å
c	21.277 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1285.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0615
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1504502.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.	1504502.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504502.cif
42118	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504501, 1504502 via cif-deposit CGI script.	1504502.cif