Crystallography Open Database

Information card for entry 1547123

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Structure parameters

Formula	C30 H32 N2 O4 S
Calculated formula	C30 H32 N2 O4 S
SMILES	S(=O)(=O)(N1c2ccccc2[C@H](C1=C)[C@@]12CCO[C@@H]1N(c1c2cccc1)C)c1ccc(cc1)C.O=C(C)C.S(=O)(=O)(N1c2ccccc2[C@@H](C1=C)[C@]12CCO[C@H]1N(c1c2cccc1)C)c1ccc(cc1)C.O=C(C)C
Title of publication	Divergent Synthesis of Polycyclic Indolines: Copper-Catalyzed Cascade Reactions of Propargylic Carbamates and Indoles.
Authors of publication	Li, Tian-Ren; Lu, Liang-Qiu; Wang, Ya-Ni; Wang, Bao-Cheng; Xiao, Wen-Jing
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	15
Pages of publication	4098 - 4101
a	9.0918 ± 0.0015 Å
b	12.255 ± 0.002 Å
c	12.832 ± 0.002 Å
α	74.988 ± 0.003°
β	88.662 ± 0.003°
γ	88.721 ± 0.003°
Cell volume	1380.4 ± 0.4 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1948
Weighted residual factors for all reflections included in the refinement	0.2261
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547123.cif
200641	2017-09-12	cif/ Adding structures of 1547123 via cif-deposit CGI script.	1547123.cif