Crystallography Open Database

Information card for entry 1512058

1512057 << 1512058 >> 1512059

Preview

Coordinates	1512058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O2
Calculated formula	C12 H13 N O2
SMILES	C1(=O)CC[C@@H]([C@@H]2Cc3ccccc3N12)O.C1(=O)CC[C@H]([C@H]2Cc3ccccc3N12)O
Title of publication	SmI2-Mediated Couplings of α-Amino Acid Derivatives. Formal Synthesis of (−)-Pumiliotoxin 251D and (±)-Epiquinamide
Authors of publication	Pinho, Vagner D.; Procter, David J.; Burtoloso, Antonio C. B.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2434
a	9.2293 ± 0.0003 Å
b	11.9799 ± 0.0005 Å
c	9.5067 ± 0.0003 Å
α	90°
β	110.433 ± 0.002°
γ	90°
Cell volume	984.98 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0407
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1512058.cif
87200	2013-07-14	cif/ Adding structures of 1512058 via cif-deposit CGI script.	1512058.cif