Crystallography Open Database

Information card for entry 4036680

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Coordinates	4036680.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10
Formula	C33 H38 Cl N3 O2
Calculated formula	C33 H38 Cl N3 O2
SMILES	C12=[N+](CC[C@@H](C(c3ccccc3)c3ccccc3)N1)CC[C@@H](C(c1ccccc1)c1ccccc1)N2.O.[Cl-].O
Title of publication	Synthesis of Chiral Bicyclic Guanidinium Salts using Di(imidazole-1-yl)methanimine.
Authors of publication	Turočkin, Aleksej; Honeker, Roman; Raven, William; Selig, Philipp
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	11
Pages of publication	4516 - 4529
a	7.1107 ± 0.0011 Å
b	16.739 ± 0.003 Å
c	23.312 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2774.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
235074 (current)	2019-11-23	cif/ Adding structures of 4036679, 4036680, 4036681 via cif-deposit CGI script.	4036680.cif