Crystallography Open Database

Information card for entry 1502144

Preview

Coordinates	1502144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N O
Calculated formula	C22 H17 N O
SMILES	O1[C@@H]2c3ccccc3C(=N[C@H]2c2ccc(cc2)C)c2ccccc12.O1[C@H]2c3ccccc3C(=N[C@@H]2c2ccc(cc2)C)c2ccccc12
Title of publication	Silver triflate catalyzed reaction of 2-alkynylbenzaldoxime with aryne.
Authors of publication	Ren, Hui; Luo, Yong; Ye, Shengqing; Wu, Jie
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	2552 - 2555
a	5.997 ± 0.006 Å
b	19.04 ± 0.019 Å
c	14.366 ± 0.015 Å
α	90°
β	90.985 ± 0.013°
γ	90°
Cell volume	1640 ± 3 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	0.0601
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1502144.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502144.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502144.cif
35462	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502144 via cif-deposit CGI script.	1502144.cif