Crystallography Open Database

Information card for entry 7150842

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Structure parameters

Formula	C28 H39 N O3
Calculated formula	C28 H39 N O3
SMILES	[C@@]1(CCC[C@@]2(c3ccc(cc3CC[C@@H]12)C(C)C)C)(C(=O)[O-])C.c1(ccccc1)[C@H](O)C[NH3+]
Title of publication	Solvent control of optical resolution of 2-amino-1-phenylethanol using dehydroabietic acid
Authors of publication	Taniguchi, Kayoko; Aruga, Marie; Yasutake, Mikio; Hirose, Takuji
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	3
Pages of publication	458 - 463
a	10.981 ± 0.002 Å
b	6.1913 ± 0.0012 Å
c	17.85 ± 0.004 Å
α	90°
β	90.37 ± 0.03°
γ	90°
Cell volume	1213.5 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	0.918
Diffraction radiation wavelength	0.71069 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.	7150842.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7150842.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150842.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150842.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.	7150842.cif