Crystallography Open Database

Information card for entry 1507739

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Structure parameters

Formula	C17 H18 N2 O2
Calculated formula	C17 H18 N2 O2
SMILES	C1([C@@H](C[C@@H](C1)c1ccccc1)CC(=O)OCC)(C#N)C#N.C1([C@H](C[C@H](C1)c1ccccc1)CC(=O)OCC)(C#N)C#N
Title of publication	Formal [4 + 1]- and [5 + 1]-annulation by an s(n)2-conjugate addition sequence: stereoselective synthesis of highly substituted carbocycles.
Authors of publication	Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2826 - 2829
a	10.0332 ± 0.0005 Å
b	6.9108 ± 0.0004 Å
c	22.1287 ± 0.0012 Å
α	90°
β	102.252 ± 0.003°
γ	90°
Cell volume	1499.4 ± 0.14 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0663
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507739.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.	1507739.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507739.cif
59828	2012-06-13	cif/ Adding structures of 1507739 via cif-deposit CGI script.	1507739.cif