Crystallography Open Database

Information card for entry 1506738

Preview

Coordinates	1506738.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Compound: 1-[(4R)-3-((2S)-1-methylpyrrolidin-2-yl)-4-phenyl- (1,4-dihydropyridyl)]-2,2-dimethylpropan-1-one
Formula	C21 H28 N2 O
Calculated formula	C21 H28 N2 O
SMILES	O=C(N1C=C([C@H](C=C1)c1ccccc1)[C@H]1N(CCC1)C)C(C)(C)C
Title of publication	Synthesis of C-4 substituted nicotine derivatives via an N-acylpyridinium salt of (S)-nicotine.
Authors of publication	Comins, Daniel L.; King, Laura S.; Smith, Emilie D.; Février, Florence C
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	22
Pages of publication	5059 - 5062
a	10.3478 ± 0.0005 Å
b	9.7922 ± 0.0005 Å
c	18.2446 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1848.68 ± 0.18 Å³
Cell temperature	148 K
Ambient diffraction temperature	148 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 all reflections	0.029
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections	0.033
Weighted residual factors for significantly intense reflections	0.033
Goodness-of-fit parameter for significantly intense reflections	1.26
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	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.	1506738.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506738.cif
50548	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506738 via cif-deposit CGI script.	1506738.cif