Crystallography Open Database

Information card for entry 4117748

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Structure parameters

Formula	C16 H17 Br O3
Calculated formula	C16 H17 Br O3
SMILES	c1cc(ccc1C(=O)[C@@H]1C=C[C@@H]2CCCO[C@]12OC)Br.c1cc(ccc1C(=O)[C@H]1C=C[C@H]2CCCO[C@@]12OC)Br
Title of publication	Formal Intramolecular (4 + 1)-Cycloaddition of Dialkoxycarbenes: Control of the Stereoselectivity and a Mechanistic Portrait
Authors of publication	Francis Beaumier; Marianne Dupuis; Claude Spino; Claude Y. Legault
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5938 - 5953
a	12.034 ± 0.002 Å
b	15.092 ± 0.002 Å
c	15.799 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2869.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.178
Weighted residual factors for all reflections included in the refinement	0.2029
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54176 Å
Diffraction radiation type	CuKα
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.	4117748.cif
178948	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 4/11/77.	4117748.cif
74871	2013-03-04	cif/ Adding structures of 4117748 via cif-deposit CGI script.	4117748.cif