Crystallography Open Database

Information card for entry 1504152

Preview

Coordinates	1504152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H38 N2 O7
Calculated formula	C21 H38 N2 O7
SMILES	O1[C@H]([C@H]2[NH2+]CCC[C@@H]2[C@H]2[C@@H](C1)C(=O)N(CC2)C)CC(C)C.C(=O)(C(=O)O)[O-].CCO.O1[C@@H]([C@@H]2[NH2+]CCC[C@H]2[C@@H]2[C@H](C1)C(=O)N(CC2)C)CC(C)C.C(=O)(C(=O)O)[O-].CCO
Title of publication	3-4'-Bipiperidines via sequential [4 + 4]-[3,3]-retro-Mannich reactions.
Authors of publication	Chen, Peiling; Carroll, Patrick J.; Sieburth, Scott McN
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	20
Pages of publication	4540 - 4543
a	10.3811 ± 0.0013 Å
b	11.0624 ± 0.0015 Å
c	11.7553 ± 0.0014 Å
α	109.649 ± 0.002°
β	93.374 ± 0.001°
γ	115.456 ± 0.002°
Cell volume	1114.6 ± 0.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504152.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504152.cif
39416	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504152 via cif-deposit CGI script.	1504152.cif