Crystallography Open Database

Information card for entry 1507065

Preview

Coordinates	1507065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72.1 H84.4 N6 O6.1
Calculated formula	C72.1 H78 N6 O6.1
SMILES	c1(c2cc(cc1CN[C@@H](c1ccccc1)[C@H](c1ccccc1)NCc1c(c(cc(c1)C)CN[C@@H](c1ccccc1)[C@H](c1ccccc1)NCc1c(c(cc(c1)C)CN[C@@H](c1ccccc1)[C@H](c1ccccc1)NC2)O)O)C)O.CO.CO.CO
Title of publication	Direct observation of enantioselective synergism at trimetallic centers.
Authors of publication	Gao, Jian; Zingaro, Ralph A.; Reibenspies, Joseph H.; Martell, Arthur E.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	14
Pages of publication	2453 - 2455
a	8.6888 ± 0.0012 Å
b	16.996 ± 0.002 Å
c	43.583 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6436.1 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
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	0.1372
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	0.832
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
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.	1507065.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507065.cif
51650	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507065 via cif-deposit CGI script.	1507065.cif