Crystallography Open Database

Information card for entry 1540737

Preview

Coordinates	1540737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H17 Br O4
Calculated formula	C10 H17 Br O4
SMILES	[C@@]1([C@](Br)([C@@H]1C)C(OC)OC)(C(=O)O)CC
Title of publication	Enantioselective Cyclopropanation with α-Alkyl-α-diazoesters Catalyzed by Chiral Oxazaborolidinium Ion: Total Synthesis of (+)-Hamavellone B.
Authors of publication	Shim, Su Yong; Kim, Jae Yeon; Nam, Miso; Hwang, Geum-Sook; Ryu, Do Hyun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	160 - 163
a	8.8043 ± 0.0013 Å
b	11.5507 ± 0.0016 Å
c	24.957 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2538 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0729
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
175813 (current)	2016-02-04	cif/ Updating files of 1540737 Original log message: Adding full bibliography for 1540737.cif.	1540737.cif
171828	2016-01-01	cif/ Adding structures of 1540737 via cif-deposit CGI script.	1540737.cif