Crystallography Open Database

Information card for entry 1555345

Preview

Coordinates	1555345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O3
Calculated formula	C15 H19 N O3
SMILES	N12[C@](OC[C@@H]1[C@H](C)CC2=O)(c1ccc(OC)cc1)C
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	5.8171 ± 0.0005 Å
b	7.1215 ± 0.0007 Å
c	16.2736 ± 0.0015 Å
α	90°
β	94.53 ± 0.005°
γ	90°
Cell volume	672.05 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0607
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
238522 (current)	2019-11-24	cif/ Adding structures of 1555345 via cif-deposit CGI script.	1555345.cif