Crystallography Open Database

Information card for entry 1540537

Preview

Coordinates	1540537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 N2 O2 S
Calculated formula	C15 H24 N2 O2 S
SMILES	S1[C@H]2C(=O)[C@H](N3[C@@H]2C(=O)N(C3(C)C)CCCC)C1(C)C.S1[C@@H]2C(=O)[C@@H](N3[C@H]2C(=O)N(C3(C)C)CCCC)C1(C)C
Title of publication	Sequential Multicomponent Reactions and a Cu-Mediated Rearrangement: Diastereoselective Synthesis of Tricyclic Ketones.
Authors of publication	Kröger, Denis; Franz, Max; Schmidtmann, Marc; Martens, Jürgen
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5866 - 5869
a	10.9076 ± 0.0008 Å
b	6.7702 ± 0.0004 Å
c	21.2437 ± 0.0015 Å
α	90°
β	103.38 ± 0.002°
γ	90°
Cell volume	1526.19 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
170835 (current)	2015-12-06	cif/ Updating files of 1540537 Original log message: Adding full bibliography for 1540537.cif.	1540537.cif
170344	2015-11-17	cif/ Adding structures of 1540537 via cif-deposit CGI script.	1540537.cif