Crystallography Open Database

Information card for entry 7126110

Preview

Coordinates	7126110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 Br N2 O6 S2
Calculated formula	C26 H25 Br N2 O6 S2
SMILES	Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2[C@]2(C[C@H](C(=O)OC)N([C@@H]12)S(=O)(=O)c1ccc(C)cc1)Br
Title of publication	Electrochemical synthesis of 3a-bromofuranoindolines and 3a-bromopyrroloindolines mediated by MgBr<sub>2</sub>.
Authors of publication	Wu, Ju; Abou-Hamdan, Hussein; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	11
Pages of publication	1713 - 1716
a	8.6142 ± 0.0009 Å
b	15.2562 ± 0.0015 Å
c	10.0113 ± 0.001 Å
α	90°
β	93.761 ± 0.004°
γ	90°
Cell volume	1312.9 ± 0.2 Å³
Cell temperature	100 ± 1 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	0.0232
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
248735 (current)	2020-03-04	cif/ Adding structures of 7126110 via cif-deposit CGI script.	7126110.cif