Crystallography Open Database

Information card for entry 1506486

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Structure parameters

Formula	C35 H38 N2 O5 Si
Calculated formula	C35 H38 N2 O5 Si
SMILES	c1c2ccccc2ccc1NC(=O)[C@@H](/C=C([Si](C)(C)C)/[C@H](NC(=O)OCc1ccccc1)c1ccc(cc1)C(=O)OC)C.c1c2ccccc2ccc1NC(=O)[C@H](/C=C([Si](C)(C)C)/[C@@H](NC(=O)OCc1ccccc1)c1ccc(cc1)C(=O)OC)C
Title of publication	Convergent approach to (E)-alkene and cyclopropane peptide isosteres.
Authors of publication	Wipf, Peter; Xiao, Jingbo
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	1
Pages of publication	103 - 106
a	14.434 ± 0.006 Å
b	16.772 ± 0.007 Å
c	15.101 ± 0.006 Å
α	90°
β	104.301 ± 0.007°
γ	90°
Cell volume	3542 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1063
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506486.cif
194547	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1506486.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.	1506486.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506486.cif
50356	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506486 via cif-deposit CGI script.	1506486.cif