Crystallography Open Database

Information card for entry 1502001

1502000 << 1502001 >> 1502002

Preview

Coordinates	1502001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 N2 O
Calculated formula	C24 H24 N2 O
SMILES	c1(c(c2C(=O)C(C)(C)N=C(c2[nH]1)c1ccccc1)c1ccccc1)C(C)C
Title of publication	One-pot synthesis of pyrrolo[3,2-d]pyridazines and pyrrole-2,3-diones via zirconocene-mediated four-component coupling of Si-tethered diyne, nitriles, and azide.
Authors of publication	Zhang, Shaoguang; Zhao, Jing; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	1626 - 1629
a	12.118 ± 0.002 Å
b	13.959 ± 0.003 Å
c	12.467 ± 0.003 Å
α	90°
β	107.72 ± 0.03°
γ	90°
Cell volume	2008.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1253
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1502001.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502001.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502001.cif
35332	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502001 via cif-deposit CGI script.	1502001.cif