Crystallography Open Database

Information card for entry 1548559

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Structure parameters

Formula	C27 H25 Cl N2 O5
Calculated formula	C27 H25 Cl N2 O5
SMILES	Clc1cc(C(=O)O[C@@H]2N(C(=O)Cc3ccccc3)[C@H](C(=O)N([C@@H]2O)C)Cc2ccccc2)ccc1
Title of publication	The Outcome of the Oxidations of Unusual Enediamide Motifs Is Governed by the Stabilities of the Intermediate Iminium Ions
Authors of publication	Muneer Ahamed; Bun Chan; Paul Jensen; Matthew H. Todd
Journal of publication	Plos One
Year of publication	2012
Journal volume	7
Pages of publication	47224
a	8.6489 ± 0.0013 Å
b	10.414 ± 0.0015 Å
c	27.136 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2444.1 ± 0.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0685
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0366
Weighted residual factors for all reflections included in the refinement	0.0397
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548559.cif
288183	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	1548559.cif
204650	2018-01-02	cif/ Adding structures of 1548559 via cif-deposit CGI script.	1548559.cif