Crystallography Open Database

Information card for entry 2019434

2019433 << 2019434 >> 2019435

Preview

Coordinates	2019434.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Ethoxy-4-(4-methoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitrile
Formula	C21 H24 N2 O2
Calculated formula	C21 H24 N2 O2
SMILES	CCOc1nc2CCCCCCc2c(c1C#N)c1ccc(cc1)OC
Title of publication	C—H···O and C—H···N interactions in three hexahydrocycloocta[<i>b</i>]pyridine-3-carbonitriles
Authors of publication	Vishnupriya, R.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	236 - 240
a	6.9763 ± 0.0004 Å
b	17.8163 ± 0.0008 Å
c	14.9545 ± 0.0008 Å
α	90°
β	96.751 ± 0.002°
γ	90°
Cell volume	1845.83 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019434.cif
107921	2014-03-23	cif/ hkl/ Adding structures of 2019432, 2019433, 2019434 via cif-deposit CGI script.	2019434.cif