Crystallography Open Database

Information card for entry 4035710

Preview

Coordinates	4035710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H27 Br Cl N3 O4 S
Calculated formula	C31.5 H27 Br Cl N3 O4 S
SMILES	Brc1cc2c(c3n(c2cc1)C[C@H](N(S(=O)(=O)c1ccc(cc1)C)[C@H]3c1ccc(N(=O)=O)cc1)c1ccccc1)C.Brc1ccc2n3c(c(c2c1)C)[C@H](N(S(=O)(=O)c1ccc(cc1)C)[C@H](C3)c1ccccc1)c1ccc(N(=O)=O)cc1.ClCCl
Title of publication	Stereoselective Construction of Pyrazinoindoles and Oxazinoindoles via Ring-Opening/Pictet-Spengler Reaction of Aziridines and Epoxides with 3-Methylindoles and Carbonyls.
Authors of publication	Wani, Imtiyaz Ahmad; Das, Subhomoy; Mondal, Shobhan; Ghorai, Manas K.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	23
Pages of publication	14553 - 14567
a	9.7286 ± 0.0005 Å
b	17.3772 ± 0.0008 Å
c	17.4481 ± 0.0008 Å
α	101.616 ± 0.001°
β	90.589 ± 0.001°
γ	102.62 ± 0.001°
Cell volume	2814.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1192
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1476
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
254835 (current)	2020-08-05	cif/4 Fixing Z values and formulae	4035710.cif
227159	2019-11-11	cif/ Adding structures of 4035710 via cif-deposit CGI script.	4035710.cif