Crystallography Open Database

Information card for entry 7127228

Preview

Coordinates	7127228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 N3 O2
Calculated formula	C27 H19 N3 O2
SMILES	O=C1N2C=CN(Cc3ccccc3)C(=O)C2(C(=C1)c1ccccc1)c1ccc(cc1)C#N
Title of publication	Synthesis of β- and γ-lactam fused dihydropyrazinones from Ugi adducts <i>via</i> a sequential ring construction strategy.
Authors of publication	Singh, Sangh Priya; Tripathi, Shashank; Yadav, Anamika; Kant, Ruchir; Srivastava, Hemant Kumar; Srivastava, Ajay Kumar
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12789 - 12792
a	10.329 ± 0.003 Å
b	19.409 ± 0.005 Å
c	10.902 ± 0.003 Å
α	90°
β	98.698 ± 0.005°
γ	90°
Cell volume	2160.4 ± 1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	0.866
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260694 (current)	2021-01-07	cif/ Updating files of 7127228, 7127229 Original log message: Adding full bibliography for 7127228--7127229.cif.	7127228.cif
256437	2020-09-16	cif/ Adding structures of 7127228, 7127229 via cif-deposit CGI script.	7127228.cif