Crystallography Open Database

Information card for entry 4036296

Preview

Coordinates	4036296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15.5 H24 Br Cl N2 O3 S
Calculated formula	C15.5 H24 Br Cl N2 O3 S
SMILES	Brc1ccc2S(=O)(=O)N[C@H](CN(c2c1)[C@@H](CO)C)CC(C)C.ClCCl
Title of publication	Modular, One-Pot, Sequential Aziridine Ring Opening-S(N)Ar Strategy to 7-, 10-, and 11-Membered Benzo-Fused Sultams.
Authors of publication	Loh, Joanna K.; Asad, Naeem; Samarakoon, Thiwanka B.; Hanson, Paul R.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	20
Pages of publication	9926 - 9941
a	12.9062 ± 0.001 Å
b	13.2212 ± 0.0011 Å
c	22.5828 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3853.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0252
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
234520 (current)	2019-11-23	cif/ Adding structures of 4036293, 4036294, 4036295, 4036296, 4036297 via cif-deposit CGI script.	4036296.cif