Crystallography Open Database

Information card for entry 1507711

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Structure parameters

Formula	C18 H15 N O2
Calculated formula	C18 H15 N O2
SMILES	n1c(Cc2ccccc2)c2ccccc2cc1C(=O)OC
Title of publication	An unexpected silver triflate catalyzed reaction of 2-alkynylbenzaldehyde with 2-isocyanoacetate.
Authors of publication	Zheng, Danqing; Li, Shaoyu; Wu, Jie
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2655 - 2657
a	10.639 ± 0.005 Å
b	15.985 ± 0.007 Å
c	8.927 ± 0.004 Å
α	90°
β	110.069 ± 0.005°
γ	90°
Cell volume	1426 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1124
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1818
Weighted residual factors for all reflections included in the refinement	0.2118
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507711.cif
176729	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.	1507711.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507711.cif
59803	2012-06-13	cif/ Adding structures of 1507711 via cif-deposit CGI script.	1507711.cif