Crystallography Open Database

Information card for entry 4035567

Preview

Structure parameters

Formula	C18 H16 N2 O4 S
Calculated formula	C18 H16 N2 O4 S
SMILES	S(=O)(=O)(N1C=C(N2C(=O)c3c(C2=O)cccc3)[C@@H]2[C@H]1C=C(C=C2)C)C.S(=O)(=O)(N1C=C(N2C(=O)c3c(C2=O)cccc3)[C@H]2[C@@H]1C=C(C=C2)C)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	5.6732 ± 0.0014 Å
b	16.353 ± 0.004 Å
c	17.767 ± 0.004 Å
α	90°
β	90.125 ± 0.004°
γ	90°
Cell volume	1648.3 ± 0.7 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	0.0797
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
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.	4035567.cif
227015	2019-11-11	cif/ Adding structures of 4035567 via cif-deposit CGI script.	4035567.cif