Crystallography Open Database

Information card for entry 4104584

Preview

Coordinates	4104584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 Br O2
Calculated formula	C10 H13 Br O2
SMILES	BrC[C@]1(O[C@H]2C(=CC[C@@H]1C2)C=O)C
Title of publication	Stereoelectronic Effect for the Selectivity in C-H Insertion of Alkylidene Carbenes and Its Application to the Synthesis of Platensimycin
Authors of publication	Sang Young Yun; Jun-Cheng Zheng; Daesung Lee
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8413 - 8415
a	6.2315 ± 0.0012 Å
b	8.0843 ± 0.0015 Å
c	10.0707 ± 0.0019 Å
α	90°
β	92.451 ± 0.003°
γ	90°
Cell volume	506.87 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0317
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	0.539
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
178791 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45.	4104584.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104584.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104584.cif
29610	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104584 via cif-deposit CGI script.	4104584.cif