Crystallography Open Database

Information card for entry 1502000

1501999 << 1502000 >> 1502001

Preview

Coordinates	1502000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 N O2
Calculated formula	C24 H25 N O2
SMILES	c1(c(c(c(C(C)C)[nH]1)c1ccccc1)C(=O)C(C)C)C(=O)c1ccccc1
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	6.2237 ± 0.0012 Å
b	12.171 ± 0.002 Å
c	13.138 ± 0.003 Å
α	82.83 ± 0.03°
β	80.74 ± 0.03°
γ	82.4 ± 0.03°
Cell volume	968.1 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	1502000.cif
91930	2013-12-27	cif/1/50/20/ (saulius@koala.ibt.lt) Adding DOI for '1502000.cif'.	1502000.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502000.cif
35331	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502000 via cif-deposit CGI script.	1502000.cif