Crystallography Open Database

Information card for entry 1516712

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Structure parameters

Formula	C28 H27 N O3 S
Calculated formula	C28 H27 N O3 S
SMILES	S(=O)(=O)(n1c(cc2c(c(ccc12)C)CC(=O)c1ccc(cc1)C)C1CC1)c1ccc(cc1)C
Title of publication	One-Pot Synthesis of Highly Substituted 4-Acetonylindoles via Sequential Dearomatization and Silver-Catalyzed Domino Reaction.
Authors of publication	Feng, Xin; Wang, Huiqing; Yang, Bo; Fan, Renhua
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3600 - 3603
a	12.055 ± 0.005 Å
b	8.557 ± 0.004 Å
c	23.454 ± 0.01 Å
α	90°
β	90.843 ± 0.006°
γ	90°
Cell volume	2419.1 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1101
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.2028
Weighted residual factors for all reflections included in the refinement	0.241
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516712.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516712.cif
119280	2014-07-05	cif/ Updating files of 1516712 Original log message: Adding full bibliography for 1516712.cif.	1516712.cif
118090	2014-06-26	cif/ Adding structures of 1516712 via cif-deposit CGI script.	1516712.cif