Crystallography Open Database

Information card for entry 4117746

Preview

Coordinates	4117746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H58 Cl N3 O2
Calculated formula	C36 H56 Cl N3 O2
SMILES	OC[C@@H](NC1=C(N(C2CCCCC2)C2CCCCC2)C1=[N+](C1CCCCC1)C1CCCCC1)Cc1ccccc1.[Cl-].O
Title of publication	Enantioselective Brønsted Base Catalysis with Chiral Cyclopropenimines
Authors of publication	Jeffrey S. Bandar; Tristan H. Lambert
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5552 - 5555
a	15.865 ± 0.001 Å
b	15.865 ± 0.001 Å
c	11.7214 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	2555 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178948 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77.	4117746.cif
74869	2013-03-04	cif/ Adding structures of 4117746 via cif-deposit CGI script.	4117746.cif