Crystallography Open Database

Information card for entry 1504606

Preview

Coordinates	1504606.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JI-1236-1
Formula	C23 H28 N2 O6
Calculated formula	C23 H28 N2 O6
SMILES	[C@]1(C[C@H](C(=O)N1)OCc1ccccc1)(CO)C(=O)Nc1ccccc1CC(OC)OC.[C@@]1(C[C@@H](C(=O)N1)OCc1ccccc1)(CO)C(=O)Nc1ccccc1CC(OC)OC
Title of publication	Total synthesis of (+/-)-dysibetaine.
Authors of publication	Isaacson, Jerry; Loo, Mandy; Kobayashi, Yoshihisa
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	7
Pages of publication	1461 - 1463
a	7.3653 ± 0.0004 Å
b	11.5496 ± 0.0007 Å
c	13.7255 ± 0.0009 Å
α	95.528 ± 0.004°
β	90.616 ± 0.004°
γ	107.472 ± 0.004°
Cell volume	1107.56 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0519
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	1504606.cif
176729	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.	1504606.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504606.cif
42218	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504606 via cif-deposit CGI script.	1504606.cif