Crystallography Open Database

Information card for entry 1507034

Preview

Coordinates	1507034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 N2 O3 S
Calculated formula	C32 H30 N2 O3 S
SMILES	S(=O)(N1[C@H]([C@@H](C(=C)C1)C(=O)N(c1ccccc1)c1ccccc1)c1ccc(OC)cc1)c1ccc(cc1)C
Title of publication	A highly diastereoselective MgI2-mediated ring expansion of methylenecyclopropanes.
Authors of publication	Scott, Mark E.; Han, Wooseok; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	19
Pages of publication	3309 - 3312
a	10.848 ± 0.0003 Å
b	11.075 ± 0.0002 Å
c	44.85 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	5388.4 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	1507034.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507034.cif
51628	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507034 via cif-deposit CGI script.	1507034.cif