Crystallography Open Database

Information card for entry 7157369

Preview

Structure parameters

Formula	C25 H24 Br2 O5
Calculated formula	C25 H24 Br2 O5
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@]3(CC[C@H](OC(=O)c4ccc(Br)cc4)[C@@]4(OC4)[C@@H]3CC2)C)cc1.Brc1ccc(C(=O)O[C@H]2[C@@]3(CC[C@@H](OC(=O)c4ccc(Br)cc4)[C@]4(OC4)[C@H]3CC2)C)cc1
Title of publication	Construction of key building blocks towards the synthesis of cortistatins.
Authors of publication	Indu, Satrajit; Telore, Rahul D.; Kaliappan, Krishna P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	13
Pages of publication	2432 - 2446
a	12.1083 ± 0.0006 Å
b	18.362 ± 0.001 Å
c	11.0509 ± 0.0006 Å
α	90°
β	111.208 ± 0.006°
γ	90°
Cell volume	2290.6 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157369.cif
250369	2020-04-05	cif/ Updating files of 7157369 Original log message: Adding full bibliography for 7157369.cif.	7157369.cif
248643	2020-03-03	cif/ Adding structures of 7157369 via cif-deposit CGI script.	7157369.cif