Crystallography Open Database

Information card for entry 7118255

Preview

Coordinates	7118255.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1,2-dimethyl-3-methylenecyclopropyl)(6-nitrobenzo[d][1,3]dioxol-5-yl)methanol
Formula	C14 H15 N O5
Calculated formula	C14 H15 N O5
SMILES	c1([C@@H](O)[C@@]2(C(=C)[C@H]2C)C)c(N(=O)=O)cc2c(OCO2)c1.c1([C@H](O)[C@]2(C(=C)[C@@H]2C)C)c(N(=O)=O)cc2c(OCO2)c1
Title of publication	Highly diastereoselective approach to methylenecyclopropanes via boron-homologation/allylboration sequences.
Authors of publication	Baumann, A. N.; Music, A.; Karaghiosoff, K.; Didier, D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	12
Pages of publication	2529 - 2532
a	9.5866 ± 0.0004 Å
b	19.5978 ± 0.0006 Å
c	7.6285 ± 0.0003 Å
α	90°
β	111.316 ± 0.005°
γ	90°
Cell volume	1335.17 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175869 (current)	2016-02-04	cif/ Updating files of 7118255 Original log message: Adding full bibliography for 7118255.cif.	7118255.cif
173477	2016-01-05	cif/ Adding structures of 7118255 via cif-deposit CGI script.	7118255.cif