Crystallography Open Database

Information card for entry 7126944

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Structure parameters

Formula	C13 H15 Br O3
Calculated formula	C13 H15 Br O3
SMILES	Brc1c(cc2c(c1)OCO2)[C@@H](C/C=C(\C)C)O
Title of publication	Catalytic asymmetric aldehyde prenylation and application in the total synthesis of (-)-rosiridol and (-)-bifurcadiol.
Authors of publication	Zhang, Yu-Long; Zhao, Zhen-Ni; Li, Wang-Lai; Li, Jing-Jie; Kalita, Subarna Jyoti; Schneider, Uwe; Huang, Yi-Yong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	69
Pages of publication	10030 - 10033
a	11.8308 ± 0.0005 Å
b	4.88 ± 0.0002 Å
c	12.3237 ± 0.0006 Å
α	90°
β	111.046 ± 0.002°
γ	90°
Cell volume	664.04 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.071
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7126944.cif
255965	2020-09-06	cif/ Updating files of 7126944 Original log message: Adding full bibliography for 7126944.cif.	7126944.cif
254416	2020-07-21	cif/ Adding structures of 7126944 via cif-deposit CGI script.	7126944.cif