Crystallography Open Database

Information card for entry 4032449

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Structure parameters

Formula	C29 H24 N2 O3 S
Calculated formula	C29 H24 N2 O3 S
SMILES	S(c1ccccc1)C[C@@]1([C@H](c2ccccc2)[C@@]2(N(C=Cc3c2cccc3)C1=O)C#N)C(=O)OCC.S(c1ccccc1)C[C@]1([C@@H](c2ccccc2)[C@]2(N(C=Cc3c2cccc3)C1=O)C#N)C(=O)OCC
Title of publication	Controllable Diastereodivergent Synthesis of Pyrrolo[2,1-a]isoquinolines via Catalytic Intramolecular Acylsulfenylation of Activated Alkenes.
Authors of publication	Liu, Wei; Du, Shan-Tao; Wang, Shu-Yue; Liao, Wei-Wei
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	9
Pages of publication	4829 - 4839
a	14.3911 ± 0.0014 Å
b	10.3957 ± 0.001 Å
c	18.5711 ± 0.0014 Å
α	90°
β	119.604 ± 0.005°
γ	90°
Cell volume	2415.7 ± 0.4 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	0.0842
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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.	4032449.cif
197465	2017-06-05	cif/ Updating files of 4032449 Original log message: Adding full bibliography for 4032449.cif.	4032449.cif
195760	2017-04-26	cif/ Adding structures of 4032449 via cif-deposit CGI script.	4032449.cif