Crystallography Open Database

Information card for entry 1508968

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Structure parameters

Formula	C16 H15 Br O2
Calculated formula	C16 H15 Br O2
SMILES	Brc1ccc(/C=C2\[C@H]3[C@@](OC2)(C=CC(=O)C3)C)cc1
Title of publication	Enantioselective rh-catalyzed domino transformations of alkynylcyclohexadienones with organoboron reagents.
Authors of publication	Keilitz, Juliane; Newman, Stephen G.; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	5
Pages of publication	1148 - 1151
a	7.3452 ± 0.0009 Å
b	9.9405 ± 0.0013 Å
c	18.551 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1354.5 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0282
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0374
Weighted residual factors for all reflections included in the refinement	0.0381
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508968.cif
201954	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.	1508968.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.	1508968.cif
75523	2013-03-10	cif/ Adding structures of 1508968 via cif-deposit CGI script.	1508968.cif