Crystallography Open Database

Information card for entry 1520449

1520448 << 1520449 >> 1520450

Preview

Structure parameters

Formula	C16 H15 N O2 S Se
Calculated formula	C16 H15 N O2 S Se
SMILES	[Se]1C(=C\c2ccccc2)/N(S(=O)(=O)c2c1cc(cc2)C)C
Title of publication	Use of Elemental Sulfur or Selenium in a Novel One-Pot Copper-Catalyzed Tandem Cyclization of Functionalized Ynamides Leading to Benzosultams.
Authors of publication	Siva Reddy, Alla; Kumara Swamy, K. C.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	2996 - 2999
a	7.38023 ± 0.00019 Å
b	12.875 ± 0.0003 Å
c	31.8273 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3024.24 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520449.cif
141405	2015-07-09	cif/ Updating files of 1520446, 1520447, 1520448, 1520449, 1520450 Original log message: Adding full bibliography for 1520446--1520450.cif.	1520449.cif
138954	2015-06-09	cif/ Adding structures of 1520446, 1520447, 1520448, 1520449, 1520450 via cif-deposit CGI script.	1520449.cif