Crystallography Open Database

Information card for entry 2241340

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Structure parameters

Chemical name	4,11-Dihydroxy-13-methyl-1,8-di-<i>p</i>-tolyl-2,9-dithia-13-azadispiro[4.1.4^7^.3^5^]tetradecan-6-one
Formula	C26 H31 N O3 S2
Calculated formula	C26 H31 N O3 S2
SMILES	c1(ccc(cc1)[C@H]1[C@]2([C@@H](CS1)O)CN(C[C@@]1([C@H](CS[C@@H]1c1ccc(cc1)C)O)C2=O)C)C
Title of publication	Crystal structures of two 2,9-dithia-13-azadispiro[4.1.4^7^.3^5^]tetradecan-6-ones
Authors of publication	Viswanathan, Vijayan; Bharkavi, Shanmugavel; Perumal, Subbu; Velmurugan, Devadasan
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	1516 - 1520
a	10.716 ± 0.0008 Å
b	8.557 ± 0.0005 Å
c	25.696 ± 0.0003 Å
α	90°
β	92.374 ± 0.005°
γ	90°
Cell volume	2354.2 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181914 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13.	2241340.cif 2241340.hkl
170458	2015-11-22	cif/ hkl/ Adding structures of 2241340, 2241341 via cif-deposit CGI script.	2241340.cif 2241340.hkl