Crystallography Open Database

Information card for entry 1507510

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Structure parameters

Formula	C13 H14 Br Cl O3
Calculated formula	C12 H12 Br Cl O3
SMILES	Brc1ccc(cc1)C(=O)OC[C@@H](O)[C@@H]1C[C@H]1Cl
Title of publication	Asymmetric Synthesis of the Chlorocyclopropane-Containing Callipeltoside A Side Chain
Authors of publication	Evans, David A.; Burch, Jason D.
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	4
Pages of publication	503
a	9.0192 ± 0.0012 Å
b	4.9332 ± 0.0006 Å
c	15.1987 ± 0.0019 Å
α	90°
β	106.981 ± 0.002°
γ	90°
Cell volume	646.76 ± 0.14 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507510.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.	1507510.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507510.cif
54217	2012-04-24	cif/ Adding structures of 1507510 via cif-deposit CGI script.	1507510.cif