Crystallography Open Database

Information card for entry 1503850

Preview

Structure parameters

Formula	C12 H17 N O
Calculated formula	C12 H17 N O
SMILES	O=C(NCc1ccccc1)C(C)(C)C
Title of publication	New sterically driven mode for generation of helical chirality.
Authors of publication	Ueki, Hisanori; Soloshonok, Vadim A.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1797 - 1800
a	11.599 ± 0.002 Å
b	11.489 ± 0.002 Å
c	17.193 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2291.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	1503850.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.	1503850.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503850.cif
39139	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503850 via cif-deposit CGI script.	1503850.cif