Crystallography Open Database

Information card for entry 1518452

Preview

Coordinates	1518452.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]([NH+]=C1C(N(C2CCCCC2)C2CCCCC2)=C1N(C1CCCCC1)C1CCCCC1)Cc1ccccc1.[Cl-].O
Title of publication	Structure-Activity Relationship Studies of Cyclopropenimines as Enantioselective Brønsted Base Catalysts.
Authors of publication	Bandar, Jeffrey S.; Barthelme, Alexandre P.; Mazori, Alon Y.; Lambert, Tristan H.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	1537 - 1547
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
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.	1518452.cif
170922	2015-12-09	cif/ Updating files of 1518452 Original log message: Adding full bibliography for 1518452.cif.	1518452.cif
133091	2015-03-06	cif/ Updating files of 1518452 Original log message: Adding full bibliography for 1518452.cif.	1518452.cif
128859	2014-12-20	cif/ Adding structures of 1518452 via cif-deposit CGI script.	1518452.cif