Crystallography Open Database

Information card for entry 4034772

Preview

Coordinates	4034772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N2 O2
Calculated formula	C22 H24 N2 O2
SMILES	O=C1N2[C@@H](c3ccccc3)[C@H](C[C@H]2CC(=O)N[C@H]1Cc1ccccc1)C
Title of publication	Diastereodivergent Synthesis of Chiral Tetrahydropyrrolodiazepinediones via a One-Pot Intramolecular aza-Michael/Lactamization Sequence.
Authors of publication	Chennamadhavuni, Spandan; Panek, James S.; Porco, Jr, John A; Brown, Lauren E.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	24
Pages of publication	15449 - 15462
a	6.575 ± 0.0003 Å
b	9.8384 ± 0.0006 Å
c	28.6228 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1851.54 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0284
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226295 (current)	2019-11-11	cif/ Adding structures of 4034772 via cif-deposit CGI script.	4034772.cif