Crystallography Open Database

Information card for entry 1506071

Preview

Coordinates	1506071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N O7
Calculated formula	C19 H23 N O7
SMILES	[C@@H]12[C@@H]([C@H]([C@H](C=C1)Oc1cc3c(cc1)OCO3)NC(=O)OCC)OC(C)(C)O2.[C@H]12[C@H]([C@@H]([C@@H](C=C1)Oc1cc3c(cc1)OCO3)NC(=O)OCC)OC(C)(C)O2
Title of publication	Application of palladium-catalyzed allylic arylation to the synthesis of a (+/-)-7-deoxypancratistatin analogue.
Authors of publication	Shukla, Krupa H.; Boehmler, Debra J.; Bogacyzk, Suzanne; Duvall, Bridget R.; Peterson, William A.; McElroy, William T.; Deshong, Philip
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	19
Pages of publication	4183 - 4186
a	10.6655 ± 0.0004 Å
b	9.6467 ± 0.0004 Å
c	17.6175 ± 0.0007 Å
α	90°
β	91.198 ± 0.001°
γ	90°
Cell volume	1812.21 ± 0.12 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0445
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1506071.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506071.cif
47974	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506071 via cif-deposit CGI script.	1506071.cif