Crystallography Open Database

Information card for entry 7229763

Preview

Coordinates	7229763.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2R,6aR,11aS)-methyl 7-methyl-8-oxo-4-(1-phenylethyl) 1H,4-diazabicyclo[5.4.0]undec- 5,9-dione carboxylate
Formula	C19 H24 N2 O5
Calculated formula	C19 H24 N2 O5
SMILES	N1[C@H](CN(C(=O)[C@@H]2[C@@H](C)OC(=O)C[C@@H]12)[C@@H](C)c1ccccc1)C(=O)OC
Title of publication	An unexpected re-arrangement of the antibiotic carbapenem core to new 1,4-diazepin-5-one scaffolds
Authors of publication	Peters, Byron K.; Razuwika, Rufaro; Samipillai, Marivel; Arvidsson, Per I.; Kruger, Hendrik G.; Govender, Thavendran; Naicker, Tricia
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	1
Pages of publication	190
a	5.0492 ± 0.0004 Å
b	10.1001 ± 0.0008 Å
c	35.494 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1810.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0427
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
204390 (current)	2017-12-20	cif/ Adding structures of 7229763 via cif-deposit CGI script.	7229763.cif