Crystallography Open Database

Information card for entry 1519253

1519252 << 1519253 >> 1519254

Preview

Coordinates	1519253.cif
External links	PubChem

Structure parameters

Formula	C21 H24 Cl2 N4 O4
Calculated formula	C21 H24 Cl2 N4 O4
SMILES	ClCCl.O=C1N(C)C(=O)[C@@H]2[C@H]1[C@@H]1N(Cc3ccccc3)CCN1[C@@]12CC(=O)N(C)C1=O.ClCCl.O=C1N(C)C(=O)[C@H]2[C@@H]1[C@H]1N(Cc3ccccc3)CCN1[C@]12CC(=O)N(C)C1=O
Title of publication	C21H24Cl2N4O4
Authors of publication	Jones, Ray; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	773
a	6.5051 ± 0.0013 Å
b	10.758 ± 0.002 Å
c	16.079 ± 0.003 Å
α	100.36 ± 0.03°
β	101.24 ± 0.03°
γ	93.97 ± 0.03°
Cell volume	1079.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519253.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.	1519253.cif
135594	2015-05-06	cif/ Adding structures of 1519253 via cif-deposit CGI script.	1519253.cif