Crystallography Open Database

Information card for entry 1507157

Preview

Coordinates	1507157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 N O3
Calculated formula	C33 H25 N O3
SMILES	N1(Cc2ccccc2)C(=O)[C@]2(c3c1cccc3)[C@H](OC(=O)C[C@@H]2c1ccccc1)C#Cc1ccccc1.N1(Cc2ccccc2)C(=O)[C@@]2(c3c1cccc3)[C@@H](OC(=O)C[C@H]2c1ccccc1)C#Cc1ccccc1
Title of publication	N-heterocyclic carbene-catalyzed three-component domino reaction of alkynyl aldehydes with oxindoles.
Authors of publication	Du, Ding; Hu, Zhongyuan; Jin, Jianlin; Lu, Yingyan; Tang, Weifang; Wang, Bo; Lu, Tao
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	5
Pages of publication	1274 - 1277
a	9.627 ± 0.0019 Å
b	10.047 ± 0.002 Å
c	13.365 ± 0.003 Å
α	87.97 ± 0.03°
β	87.03 ± 0.03°
γ	85.14 ± 0.03°
Cell volume	1285.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1167
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1507157.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507157.cif
51889	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507157 via cif-deposit CGI script.	1507157.cif