Crystallography Open Database

Information card for entry 1507506

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Structure parameters

Formula	C21 H26 N2 O2
Calculated formula	C21 H26 N2 O2
SMILES	O=C1[C@H](N2[C@@H](Cc3ccccc3)C(=O)N(C)C2(C)C)[C@@H]2C=C[C@H](C1)C2
Title of publication	On the Inherent Instability of α-Amino α‘-Fluoro Ketones. Evidence for Their Transformation to Reactive Oxyvinyliminium Ion Intermediates
Authors of publication	Myers, Andrew G.; Barbay, Joseph K.
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	3
Pages of publication	425
a	10.0689 ± 0.0013 Å
b	10.0689 ± 0.0013 Å
c	30.962 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	2718.5 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1507506.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.	1507506.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507506.cif
54213	2012-04-24	cif/ Adding structures of 1507506 via cif-deposit CGI script.	1507506.cif