Crystallography Open Database

Information card for entry 7217902

Preview

Coordinates	7217902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H35 N2 O4
Calculated formula	C36 H35 N2 O4
SMILES	N1(c2ccc(cc2)C)[C@H](C(=C(Nc2ccc(cc2)C)C[C@@H]1c1ccc(OC)cc1)C(=O)OCC)c1ccc(OC)cc1.N1(c2ccc(cc2)C)[C@@H](C(=C(Nc2ccc(cc2)C)C[C@H]1c1ccc(OC)cc1)C(=O)OCC)c1ccc(OC)cc1
Title of publication	Atom and step economic multicomponent synthesis of highly functionalized novel N-alkyl piperidines: structural elucidation through spectral studies and single crystallographic analysis
Authors of publication	Chinnaraja, Duraisamy; Rajalakshmi, Ramarajan
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	78
Pages of publication	41314
a	31.102 ± 0.01 Å
b	6.1084 ± 0.0019 Å
c	21.032 ± 0.007 Å
α	90°
β	129.544 ± 0.004°
γ	90°
Cell volume	3081.3 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7217902.cif
123157	2014-09-06	cif/ Adding structures of 7217902 via cif-deposit CGI script.	7217902.cif