Crystallography Open Database

Information card for entry 1506484

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Structure parameters

Formula	C31 H30 N2 O3
Calculated formula	C31 H30 N2 O3
SMILES	O=C(N[C@H](c1ccccc1)/C(=C/[C@H](C(=O)Nc1cc2ccccc2cc1)C)C)OCc1ccccc1
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	9.8972 ± 0.0004 Å
b	12.4672 ± 0.0005 Å
c	21.6365 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2669.74 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1328
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506484.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.	1506484.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506484.cif
50354	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506484 via cif-deposit CGI script.	1506484.cif