Crystallography Open Database

Information card for entry 4109019

Preview

Coordinates	4109019.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1002FH ZH-760 C37H67BNO4Sn chiral xx1
Formula	C37 H68 B N O4 Sn
Calculated formula	C37 H68 B N O4 Sn
SMILES	[Sn]([C@H]1[B]2(OC(N3C(CCCC3(C)C)(C)C)=[O]1)O[C@H](C1CCCCC1)[C@H](O2)C1CCCCC1)(C)(C)[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
Title of publication	Preparation of Chiral α-Oxy-[2H1]methyllithiums of 99% ee and Determination of Their Configurational Stability
Authors of publication	Dagmar Kapeller; Roland Barth; Kurt Mereiter; Friedrich Hammerschmidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	914 - 923
a	12.6228 ± 0.0005 Å
b	15.3039 ± 0.0006 Å
c	20.0687 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3876.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0172
Residual factor for significantly intense reflections	0.0165
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109019.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109019.cif
57770	2012-05-21	cif/ Adding structures of 4109019 via cif-deposit CGI script.	4109019.cif