Crystallography Open Database

Information card for entry 2311142

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Structure parameters

Chemical name	14-Bromo-12-chloro-2,16-dioxapentacyclo[7.7.5.0^1,21^.0^3,8^.0^10,15^]henicosa-3(8),10,12,14-tetraene-7,20-dione
Formula	C19 H16 Br Cl O4
Calculated formula	C19 H16 Br Cl O4
SMILES	Brc1cc(Cl)cc2c1O[C@@]13OC4=C([C@H]2[C@@H]3C(=O)CCC1)C(=O)CCC4.Brc1cc(Cl)cc2c1O[C@]13OC4=C([C@@H]2[C@H]3C(=O)CCC1)C(=O)CCC4
Title of publication	14-Bromo-12-chloro-2,16-dioxa-penta-cyclo-[7.7.5.0(1,21).0(3,8).0(10,15)]henicosa-3(8),10,12,14-tetra-ene-7,20-dione.
Authors of publication	Kennedy, Alan R.; Akkurt, Mehmet; Mohamed, Shaaban K.; Abdelhamid, Antar A.; Marzouk, Adel A. E.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 5
Pages of publication	o769 - 70
a	10.2741 ± 0.0006 Å
b	10.28 ± 0.0006 Å
c	15.8581 ± 0.0008 Å
α	90°
β	102.073 ± 0.005°
γ	90°
Cell volume	1637.85 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311142.cif
245614	2019-12-25	cif/ Adding structures of 2311142 via cif-deposit CGI script.	2311142.cif