Crystallography Open Database

Information card for entry 7120603

7120602 << 7120603 >> 7120604

Preview

Coordinates	7120603.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RMXIII-128B1
Chemical name	sarpong62
Formula	C16 H15 N O3
Calculated formula	C16 H15 N O3
SMILES	[C@@]12(C[C@@]31C(=O)C=C(C[C@@H]3CC2=O)C)c1ccn(cc1)=O
Title of publication	Effect of protic additives in Cu-catalysed asymmetric Diels-Alder cycloadditions of doubly activated dienophiles: towards the synthesis of magellanine-type Lycopodium alkaloids
Authors of publication	Lindsay, Vincent; Murphy, Rebecca; Sarpong, Richmond
Journal of publication	Chem. Commun.
Year of publication	2017
a	6.3718 ± 0.0004 Å
b	11.6995 ± 0.0007 Å
c	17.3017 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1289.79 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0308
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	7120603.cif
199992	2017-08-30	cif/ Adding structures of 7120603, 7120604, 7120605 via cif-deposit CGI script.	7120603.cif