Crystallography Open Database

Information card for entry 7150878

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Structure parameters

Formula	C18 H28 N2 O3
Calculated formula	C18 H28 N2 O3
SMILES	O=C([O-])/C=C\c1ccccc1NC(=O)C(C)(C)C.[N+](C)(C)(C)C
Title of publication	Manipulation of an intramolecular NH⋯O hydrogen bond by photoswitching between stable E/Z isomers of the cinnamate framework
Authors of publication	Matsuhira, Takashi; Yamamoto, Hitoshi; Okamura, Taka-aki; Ueyama, Norikazu
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	11
Pages of publication	1926 - 1933
a	21.127 ± 0.005 Å
b	21.127 ± 0.005 Å
c	7.5223 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	2907.7 ± 1.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7150878.cif
180294	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08.	7150878.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150878.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150878.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7150878.cif