Crystallography Open Database

Information card for entry 7129539

Preview

Coordinates	7129539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N2 O3
Calculated formula	C25 H20 N2 O3
SMILES	C1[C@@H]2C(c3c(cccc3)O1)=C(C([C@]12C(=O)[C@@](C(=O)C1)(C)Cc1ccccc1)=N)C#N
Title of publication	Diastereoselective access to [4,4]-carbospirocycles: governance of thermodynamic enolates with organocatalyst in vinylogous cascade annulation
Authors of publication	Bhajammanavar, Vinod; Mallik, Sumitava; Choutipalli, Venkata Surya Kumar; Subramanian, Venkatesan; Baidya, Mahiuddin
Journal of publication	Chemical Communications
Year of publication	2022
a	9.5635 ± 0.0006 Å
b	6.7073 ± 0.0003 Å
c	15.8118 ± 0.0008 Å
α	90°
β	90.829 ± 0.003°
γ	90°
Cell volume	1014.15 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
271987 (current)	2022-01-12	cif/ Adding structures of 7129539, 7129540, 7129541, 7129542 via cif-deposit CGI script.	7129539.cif