Crystallography Open Database

Information card for entry 4110927

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Structure parameters

Formula	C14 H14 Br N O
Calculated formula	C14 H14 Br N O
SMILES	Brc1ccc(C2=CC(=O)C[C@@H]3N2CCC3)cc1
Title of publication	Enantioselective Rhodium-Catalyzed [2+2+2] Cycloaddition of Alkenyl Isocyanates and Terminal Alkynes: Application to the Total Synthesis of (+)-Lasubine II
Authors of publication	Robert T. Yu; Tomislav Rovis
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12370 - 12371
a	12.5864 ± 0.0008 Å
b	8.6454 ± 0.0006 Å
c	17.4451 ± 0.0012 Å
α	90°
β	100.668 ± 0.004°
γ	90°
Cell volume	1865.5 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	0.744
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110927.cif
178880	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110927.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110927.cif
59934	2012-06-14	cif/ Adding structures of 4110927 via cif-deposit CGI script.	4110927.cif