Crystallography Open Database

Information card for entry 1502605

Preview

Coordinates	1502605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N2 O7
Calculated formula	C23 H26 N2 O7
SMILES	O1[C@H](C)CCC[C@@H]1[C@@H]([C@@H](CN(=O)=O)c1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1.O1[C@@H](C)CCC[C@H]1[C@H]([C@H](CN(=O)=O)c1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1
Title of publication	An organocascade kinetic resolution.
Authors of publication	McGarraugh, Patrick G.; Brenner-Moyer, Stacey E
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	24
Pages of publication	6460 - 6463
a	16.582 ± 0.002 Å
b	9.8096 ± 0.0014 Å
c	14.674 ± 0.002 Å
α	90°
β	107.269 ± 0.004°
γ	90°
Cell volume	2279.3 ± 0.5 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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 significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502605.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502605.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502605.cif
35890	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502605 via cif-deposit CGI script.	1502605.cif