Crystallography Open Database

Information card for entry 1506672

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Structure parameters

Formula	C28 H29 N O4
Calculated formula	C28 H29 N O4
SMILES	N1([C@@H](c2ccccc2)COC1=O)C(=O)[C@H]1[C@H]2[C@@]1(C=C(C2=O)c1ccccc1)CCCCCC
Title of publication	Diastereoselective intermolecular Pauson-Khand reactions of chiral cyclopropenes.
Authors of publication	Pallerla, Mahesh K.; Fox, Joseph M.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	16
Pages of publication	3593 - 3595
a	8.5041 ± 0.0016 Å
b	11.865 ± 0.002 Å
c	11.568 ± 0.002 Å
α	90°
β	103.149 ± 0.003°
γ	90°
Cell volume	1136.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1506672.cif
201954	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.	1506672.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.	1506672.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506672.cif
50490	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506672 via cif-deposit CGI script.	1506672.cif