Crystallography Open Database

Information card for entry 1555348

Preview

Coordinates	1555348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
SMILES	O1[C@@H](N2[C@H](C1)C=CC2=O)c1ccc(OC)cc1
Title of publication	Reversal of Diastereoselection in the Conjugate Addition of Cuprates to Unsaturated Lactams.
Authors of publication	Wright, Stephen W.; Choi, Chulho; Chung, Seungwon; Boscoe, Brian P.; Drozda, Susan E.; Mousseau, James J.; Trzupek, John D.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5204 - 5207
a	8.236 ± 0.0004 Å
b	6.3687 ± 0.0003 Å
c	10.9331 ± 0.0005 Å
α	90°
β	92.94 ± 0.001°
γ	90°
Cell volume	572.71 ± 0.05 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0447
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
238527 (current)	2019-11-24	cif/ Adding structures of 1555348 via cif-deposit CGI script.	1555348.cif