Crystallography Open Database

Information card for entry 1504470

Preview

Coordinates	1504470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 Cl N3 O4
Calculated formula	C25 H22 Cl N3 O4
SMILES	Clc1c(cccc1)C(=N\NC(=O)OCC)/C=C(NC(=O)OCC)/c1cc2ccccc2cc1
Title of publication	Facile access to pyrazolines via domino reaction of the Huisgen zwitterions with aziridines.
Authors of publication	Cui, Sun-Liang; Wang, Jing; Wang, Yan-Guang
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	1
Pages of publication	13 - 16
a	13.3036 ± 0.0007 Å
b	16.2479 ± 0.0008 Å
c	12.1618 ± 0.0006 Å
α	90°
β	114.904 ± 0.0011°
γ	90°
Cell volume	2384.4 ± 0.2 Å³
Cell temperature	296 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71075 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.	1504470.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504470.cif
42089	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504470 via cif-deposit CGI script.	1504470.cif