Crystallography Open Database

Information card for entry 1511940

1511939 << 1511940 >> 1511941

Preview

Coordinates	1511940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Cl N2 O2
Calculated formula	C20 H21 Cl N2 O2
SMILES	Clc1c(cccc1)C(=O)N(c1ccccc1)C(=O)NC1CCCCC1
Title of publication	N-Heterocyclic Carbene Catalyzed Oxidative Coupling of Aldehydes with Carbodiimides under Aerobic Conditions: Efficient Synthesis ofN-Acylureas
Authors of publication	Soeta, Takahiro; Tabatake, Yuhta; Fujinami, Shuhei; Ukaji, Yutaka
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2088
a	12.492 ± 0.001 Å
b	12.566 ± 0.001 Å
c	11.401 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1789.7 ± 0.3 Å³
Cell temperature	123.2 K
Ambient diffraction temperature	123.2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for all reflections included in the refinement	0.0317
Goodness-of-fit parameter for all reflections included in the refinement	1.179
Diffraction radiation wavelength	0.7107 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.	1511940.cif
85827	2013-05-07	cif/ Adding structures of 1511940 via cif-deposit CGI script.	1511940.cif