Crystallography Open Database

Information card for entry 1512318

Preview

Coordinates	1512318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 N O7
Calculated formula	C31 H29 N O7
SMILES	C1(=O)c2ccccc2C(=O)N1[C@H]1CC([C@H]2C=CC=CC(=C2O1)c1ccc(cc1)C)(C(=O)OCC)C(=O)OCC.C1(=O)c2ccccc2C(=O)N1[C@@H]1CC([C@@H]2C=CC=CC(=C2O1)c1ccc(cc1)C)(C(=O)OCC)C(=O)OCC
Title of publication	Regio- and Diastereoselective Stepwise [8 + 3]-Cycloaddition Reaction between Tropone Derivatives and Donor-Acceptor Cyclopropanes.
Authors of publication	Rivero, Alexandra R.; Fernández, Israel; Sierra, Miguel Ángel
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	19
Pages of publication	4928 - 4931
a	9.309 ± 0.007 Å
b	11.395 ± 0.009 Å
c	15.008 ± 0.011 Å
α	108.365 ± 0.015°
β	105.407 ± 0.015°
γ	96.871 ± 0.016°
Cell volume	1420.2 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2354
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512318.cif
132060	2015-02-19	cif/1/51/23/ (antanas@koala.ibt.lt) Fixing author names for CIFs 1512318, 1512319.	1512318.cif
89094	2013-10-09	cif/ Adding structures of 1512318, 1512319 via cif-deposit CGI script.	1512318.cif