Crystallography Open Database

Information card for entry 4028529

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Structure parameters

Formula	C21 H25 Br O2
Calculated formula	C21 H25 Br O2
SMILES	Brc1cccc(c1)C(=O)O[C@@H]1CC2=CCC[C@@H]([C@]2(CC1)C)CC=C
Title of publication	Construction of the Tricyclic A-B-C Core of the Veratrum Alkaloids
Authors of publication	Douglass F. Taber; James F. Berry
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8437 - 8441
a	7.996 ± 0.002 Å
b	8.27 ± 0.002 Å
c	28.609 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1891.8 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0265
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4028529.cif
178464	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 4/02/85.	4028529.cif
94727	2014-01-27	cif/ Adding structures of 4028529 via cif-deposit CGI script.	4028529.cif