Crystallography Open Database

Information card for entry 4028072

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Structure parameters

Formula	C21 H22 N2 O8
Calculated formula	C21 H22 N2 O8
SMILES	N(=O)(=O)c1cc(C(=O)O[C@H]([C@@]23[C@H]([C@@]2([C@@H]2C=C[C@H]3C2)C)C(=O)OC)CC)cc(N(=O)=O)c1.N(=O)(=O)c1cc(C(=O)O[C@@H]([C@]23[C@@H]([C@]2([C@H]2C=C[C@@H]3C2)C)C(=O)OC)CC)cc(N(=O)=O)c1
Title of publication	Chiral Cyclopropenyl Ketones: Reactive and Selective Diels-Alder Dienophiles
Authors of publication	Laural A. Fisher; Natalee J. Smith; Joseph M. Fox
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3342 - 3348
a	8.1567 ± 0.001 Å
b	10.7545 ± 0.0013 Å
c	12.9755 ± 0.0016 Å
α	109.98 ± 0.002°
β	103.478 ± 0.002°
γ	97.274 ± 0.002°
Cell volume	1013.4 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	4028072.cif
178459	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 4/02/80.	4028072.cif
94123	2014-01-21	cif/ Adding structures of 4028072 via cif-deposit CGI script.	4028072.cif