Crystallography Open Database

Information card for entry 1505875

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Structure parameters

Formula	C19 H27 N O3
Calculated formula	C19 H27 N O3
SMILES	O([C@H](C(=O)[O-])c1ccccc1)C.[NH2+]1CC(=CCCC(=CC1)C)C
Title of publication	Planar chiral cyclic amine and its derivatives: synthesis and stereochemical behavior.
Authors of publication	Tomooka, Katsuhiko; Suzuki, Masaki; Shimada, Maki; Yanagitsuru, Syun-ichi; Uehara, Kazuhiro
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	5
Pages of publication	963 - 965
a	15.5946 ± 0.0005 Å
b	18.5492 ± 0.0006 Å
c	6.2256 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1800.86 ± 0.12 Å³
Cell temperature	253 ± 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 significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.7107 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.	1505875.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505875.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505875.cif
47812	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505875 via cif-deposit CGI script.	1505875.cif