Crystallography Open Database

Information card for entry 1545745

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Structure parameters

Formula	C20 H19 N O2 S
Calculated formula	C20 H19 N O2 S
SMILES	S(=O)(=O)(n1c2c(cc(cc2)C(C)C)c2c3ccccc3ccc12)C
Title of publication	An Organic Intermolecular Dehydrogenative Annulation Reaction.
Authors of publication	Maiti, Saikat; Achar, Tapas Kumar; Mal, Prasenjit
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	8
Pages of publication	2006 - 2009
a	15.6695 ± 0.0007 Å
b	5.5971 ± 0.0003 Å
c	39.2584 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3443.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1255
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2245
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1545745.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1545745.cif
196178	2017-05-05	cif/ Updating files of 1545745, 1545746, 1545747 Original log message: Adding full bibliography for 1545745--1545747.cif.	1545745.cif
195431	2017-04-14	cif/ Adding structures of 1545745 via cif-deposit CGI script.	1545745.cif