Crystallography Open Database

Information card for entry 4024914

Preview

Coordinates	4024914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Br O3
Calculated formula	C18 H21 Br O3
SMILES	BrC1=C[C@H]2[C@@H]([C@H]([C@@H]1COCc1ccccc1)C=C)[C@@H](OC2)O.BrC1=C[C@@H]2[C@H]([C@@H]([C@H]1COCc1ccccc1)C=C)[C@H](OC2)O
Title of publication	Studies on the Synthesis of the ABC Rings of (\±)-Hexacyclinic Acid
Authors of publication	Paul A. Clarke; Andrew P. Cridland; Gabriele A. Rolla; Mudassar Iqbal; Nigel P. Bainbridge; Adrian C. Whitwood; Claire Wilson
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	7812 - 7821
a	6.1238 ± 0.0005 Å
b	11.6675 ± 0.0009 Å
c	11.9189 ± 0.0009 Å
α	92.441 ± 0.001°
β	103.293 ± 0.001°
γ	101.566 ± 0.001°
Cell volume	808.43 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178428 (current)	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 4/02/49.	4024914.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024914.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024914.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4024914.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024914.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024914.cif