Crystallography Open Database

Information card for entry 4028086

Preview

Structure parameters

Formula	C18 H24 Br N O4 S
Calculated formula	C18 H24 Br N O4 S
SMILES	S(=O)(=O)(c1c(Br)cc(OC)c(OC)c1)N[C@H]1C(=C)CC[C@H](C(=C)C)C1
Title of publication	Double Reduction of Cyclic Aromatic Sulfonamides: Synthesis of (+)-Mesembrine and (+)-Mesembranol
Authors of publication	Kimberly Geoghegan; Paul Evans
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3410 - 3415
a	9.4776 ± 0.0006 Å
b	10.8233 ± 0.0007 Å
c	19.093 ± 0.002 Å
α	90°
β	97.824 ± 0.007°
γ	90°
Cell volume	1940.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028086.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028086.cif
94137	2014-01-21	cif/ Adding structures of 4028086 via cif-deposit CGI script.	4028086.cif