Crystallography Open Database

Information card for entry 4028959

Preview

Structure parameters

Formula	C32 H39 N O4 Si
Calculated formula	C32 H39 N O4 Si
SMILES	[Si](OCc1c(c(nc2c1cc(OC)cc2)C(O)(C)C)C(O)C)(C(C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Intramolecular Imino Diels−Alder Reaction: Progress toward the Synthesis of Uncialamycin
Authors of publication	Desrat, Sandy; van de Weghe, Pierre
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	17
Pages of publication	6728 - 6734
a	13.1766 ± 0.0008 Å
b	13.2035 ± 0.0008 Å
c	17.3898 ± 0.0009 Å
α	86.611 ± 0.005°
β	88.651 ± 0.005°
γ	75.546 ± 0.006°
Cell volume	2924.4 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1519
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	0.808
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028959.cif
178468	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89.	4028959.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4028959.cif
99155	2014-01-30	cif/ Adding structures of 4028959 via cif-deposit CGI script.	4028959.cif