Crystallography Open Database

Information card for entry 1507037

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Structure parameters

Formula	C17 H15 Br O
Calculated formula	C17 H15 Br O
SMILES	Brc1ccc(cc1)C[C@H]1C=Cc2ccccc2[C@H]1O
Title of publication	Palladium-catalyzed enantioselective ring opening of oxabicyclic alkenes with organozinc halides.
Authors of publication	Li, Ming; Yan, Xiao-Xia; Hong, Wei; Zhu, Xia-Zhen; Cao, Bo-Xun; Sun, Jie; Hou, Xue-Long
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	16
Pages of publication	2833 - 2835
a	10.057 ± 0.003 Å
b	5.0142 ± 0.0014 Å
c	14.802 ± 0.004 Å
α	90°
β	102.739 ± 0.006°
γ	90°
Cell volume	728.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1153
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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.	1507037.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507037.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507037.cif
51631	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507037 via cif-deposit CGI script.	1507037.cif