Crystallography Open Database

Information card for entry 4111863

Preview

Coordinates	4111863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 Cl3 N3 O6
Calculated formula	C28 H36 Cl3 N3 O6
SMILES	[C@]12(c3c(NC1=O)cccc3)C[C@@H](N([C@H]2C=C(C)C)C(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)C(=O)OC.ClC(Cl)Cl
Title of publication	Total Synthesis of (-)-Spirotryprostatin B: Synthesis and Related Studies
Authors of publication	Christiane Marti; Erick M. Carreira
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	11505 - 11515
a	8.935 ± 0.001 Å
b	13.87 ± 0.002 Å
c	25.228 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3126.5 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0685
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1778
Weighted residual factors for all reflections included in the refinement	0.1902
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178889 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111863.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111863.cif
63475	2012-08-01	cif/ Adding structures of 4111863 via cif-deposit CGI script.	4111863.cif