Crystallography Open Database

Information card for entry 1506225

Preview

Coordinates	1506225.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	06196
Formula	C21 H28 N4 O9
Calculated formula	C21 H28 N4 O9
SMILES	O=C(OC)[C@H]1CC[C@@H]2[NH+]3[C@H](CCC2)C[C@H](C)C[C@@H]13.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O=C(OC)[C@@H]1CC[C@H]2[NH+]3[C@@H](CCC2)C[C@@H](C)C[C@H]13.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
Title of publication	Stereodivergent total syntheses of precoccinelline, hippodamine, coccinelline, and convergine.
Authors of publication	Gerasyuto, Aleksey I.; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	21
Pages of publication	4899 - 4902
a	8.4301 ± 0.0007 Å
b	25.655 ± 0.002 Å
c	10.6102 ± 0.0009 Å
α	90°
β	105.677 ± 0.001°
γ	90°
Cell volume	2209.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
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.	1506225.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506225.cif
48105	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506225 via cif-deposit CGI script.	1506225.cif