Crystallography Open Database

Information card for entry 1534116

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Structure parameters

Formula	C27 H20 N4 O4
Calculated formula	C27 H20 N4 O4
SMILES	C(#N)C1([C@]2([C@H]3CC[C@@H]1/C(=C\C=C\c1ccc(N(=O)=O)cc1)C3=O)c1c(N(C2=O)C)cccc1)C#N.C(#N)C1([C@@]2([C@@H]3CC[C@H]1/C(=C\C=C\c1ccc(N(=O)=O)cc1)C3=O)c1c(N(C2=O)C)cccc1)C#N
Title of publication	Divergent Cyclization Reactions of Morita-Baylis-Hillman Carbonates of 2-Cyclohexenone and Isatylidene Malononitriles.
Authors of publication	Peng, Jing; Ran, Guang-Yao; Du, Wei; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4490 - 4493
a	7.3218 ± 0.0003 Å
b	32.2827 ± 0.0012 Å
c	11.6678 ± 0.0004 Å
α	90°
β	91.975 ± 0.003°
γ	90°
Cell volume	2756.25 ± 0.18 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	291 ± 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	0.082
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1687
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1534116.cif
160468	2015-10-06	cif/ Adding structures of 1534116 via cif-deposit CGI script.	1534116.cif