Crystallography Open Database

Information card for entry 7152438

Preview

Coordinates	7152438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Cl N O3 S
Calculated formula	C21 H18 Cl N O3 S
SMILES	c1(cc(cc2c3ccccc3n(c12)S(=O)(=O)c1ccc(cc1)C)CCl)OC
Title of publication	First total synthesis of the biscarbazole alkaloid oxydimurrayafoline.
Authors of publication	Börger, Carsten; Krahl, Micha P.; Gruner, Margit; Kataeva, Olga; Knölker, Hans-Joachim
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	27
Pages of publication	5189 - 5193
a	11.27 ± 0.002 Å
b	12.954 ± 0.002 Å
c	13.331 ± 0.001 Å
α	90°
β	108.9 ± 0.01°
γ	90°
Cell volume	1841.3 ± 0.5 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
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	0.065
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
180310 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24.	7152438.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152438.cif
62971	2012-07-09	cif/ Adding structures of 7152438 via cif-deposit CGI script.	7152438.cif