Crystallography Open Database

Information card for entry 4027047

Preview

Coordinates	4027047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 N3 O4
Calculated formula	C21 H25 N3 O4
SMILES	O=C1N(N2[C@H](CCCCC)[C@]32N2[C@@H]3C(COC2=O)(C)C)C(=O)c2c1cccc2.O=C1N(N2[C@@H](CCCCC)[C@@]32N2[C@H]3C(COC2=O)(C)C)C(=O)c2c1cccc2
Title of publication	1,4-Diazaspiro[2.2]pentanes as a Flexible Platform for the Synthesis of Diamine-Bearing Stereotriads
Authors of publication	Jared W. Rigoli; Luke A. Boralsky; John C. Hershberger; Dagmara Marston; Alan R. Meis; Ilia A. Guzei; Jennifer M. Schomaker
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2446 - 2455
a	16.968 ± 0.003 Å
b	7.1256 ± 0.0013 Å
c	18.778 ± 0.003 Å
α	90°
β	94.56 ± 0.006°
γ	90°
Cell volume	2263.2 ± 0.7 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027047.cif
81115	2013-04-14	cif/ Adding structures of 4027047 via cif-deposit CGI script.	4027047.cif