Crystallography Open Database

Information card for entry 7127229

Preview

Coordinates	7127229.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-4-benzyl-7-benzylidene-6-(4-fluorophenyl)-1,4-diazabicyclo[4.2.0]oct-2-ene-5,8-dione
Formula	C26 H19 F N2 O2
Calculated formula	C26 H19 F N2 O2
SMILES	c1(ccccc1)CN1C(=O)[C@@]2(C(=C\c3ccccc3)/C(=O)N2C=C1)c1ccc(cc1)F
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	9.0888 ± 0.0009 Å
b	10.564 ± 0.0011 Å
c	21.463 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2060.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
260694 (current)	2021-01-07	cif/ Updating files of 7127228, 7127229 Original log message: Adding full bibliography for 7127228--7127229.cif.	7127229.cif
256437	2020-09-16	cif/ Adding structures of 7127228, 7127229 via cif-deposit CGI script.	7127229.cif