Crystallography Open Database

Information card for entry 4035565

Preview

Structure parameters

Chemical name	[(3aS,7aS)-7a-tert-butyl-1-(methylsulfonyl)-3a,7a-dihydro-1H-indol-3-yl]
Formula	C21 H22 N2 O4 S
Calculated formula	C21 H22 N2 O4 S
SMILES	S(=O)(=O)(N1C=C(N2C(=O)c3c(C2=O)cccc3)[C@H]2[C@]1(C(C)(C)C)C=CC=C2)C.S(=O)(=O)(N1C=C(N2C(=O)c3c(C2=O)cccc3)[C@@H]2[C@@]1(C(C)(C)C)C=CC=C2)C
Title of publication	Synthesis of [3a,7a]-Dihydroindoles by a Tandem Arene Cyclopropanation/3,5-Sigmatropic Rearrangement Reaction.
Authors of publication	Wilkerson-Hill, Sidney M; Haines, Brandon E.; Musaev, Djamaladdin G.; Davies, Huw M. L.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	7939 - 7949
a	10.668 ± 0.0011 Å
b	23.33 ± 0.003 Å
c	8.0236 ± 0.0009 Å
α	90°
β	99.37 ± 0.01°
γ	90°
Cell volume	1970.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0815
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035565.cif
227013	2019-11-11	cif/ Adding structures of 4035565 via cif-deposit CGI script.	4035565.cif