Crystallography Open Database

Information card for entry 7151173

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Structure parameters

Formula	C21 H24 N2 O
Calculated formula	C21 H24 N2 O
SMILES	O=C(N[C@@H](C)c1ccccc1)C1=C(c2ccccc2N([C@@H]1C)C)C
Title of publication	Consideration of molecular arrangements in regio- and enantioselective reduction of an NAD model compound controlled by carbonyl oxygen orientation.
Authors of publication	Mikata, Yuji; Aida, Shiho; Inaba, Yoko; Yano, Shigenobu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	23
Pages of publication	3834 - 3841
a	12.3636 ± 0.001 Å
b	5.2242 ± 0.0004 Å
c	13.3704 ± 0.0011 Å
α	90°
β	97.482 ± 0.002°
γ	90°
Cell volume	856.24 ± 0.12 Å³
Cell temperature	173.1 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 significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
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.	7151173.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151173.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151173.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151173.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151173.cif