Crystallography Open Database

Information card for entry 7228541

Preview

Coordinates	7228541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 N2 O4 S
Calculated formula	C30 H32 N2 O4 S
SMILES	S(=O)(=O)(c1ccc(C)cc1)N1C[C@H]2[C@@]([C@H]1c1ccccc1)(C(=O)N(C2=O)CCCC)Cc1ccccc1.S(=O)(=O)(c1ccc(C)cc1)N1C[C@@H]2[C@]([C@@H]1c1ccccc1)(C(=O)N(C2=O)CCCC)Cc1ccccc1
Title of publication	A multicomponent bicyclization reaction of isocyanide, allenoate, imine and water to synthesize pyrrolidine-fused rings
Authors of publication	Jiang, Hui; Tian, Yaming; Tian, Lumin; Li, Jian
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	51
Pages of publication	32300
a	8.337 ± 0.009 Å
b	26.49 ± 0.03 Å
c	12.243 ± 0.014 Å
α	90°
β	101.24 ± 0.014°
γ	90°
Cell volume	2652 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1318
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.198
Weighted residual factors for all reflections included in the refinement	0.2284
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
198134 (current)	2017-06-24	cif/ Adding structures of 7228541 via cif-deposit CGI script.	7228541.cif