Crystallography Open Database

Information card for entry 1506461

Preview

Coordinates	1506461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 N2 O6
Calculated formula	C18 H28 N2 O6
SMILES	O[C@@]1([C@H]2C([C@@H]([C@@]3(OC(OC(C)C)=NN3C(=O)OC(C)C)C1=O)C2)(C)C)C
Title of publication	Reactivity of Mitsunobu reagent toward carbonyl compounds.
Authors of publication	Otte, Ryan D.; Sakata, Tomoyo; Guzei, Ilia A.; Lee, Daesung
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	3
Pages of publication	495 - 498
a	11.35 ± 0.001 Å
b	11.4769 ± 0.001 Å
c	14.7702 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1924 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0642
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
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.	1506461.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506461.cif
50331	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506461 via cif-deposit CGI script.	1506461.cif