Crystallography Open Database

Information card for entry 7115776

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Structure parameters

Formula	C32 H30 N2 O5 S2
Calculated formula	C32 H30 N2 O5 S2
SMILES	S(=O)(=O)(N1c2ccccc2[C@H]2[C@@H]3CC(=O)C=C[C@]43CCN(S(=O)(=O)c3ccc(cc3)C)CC4=C12)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@@H]2[C@H]3CC(=O)C=C[C@@]43CCN(S(=O)(=O)c3ccc(cc3)C)CC4=C12)c1ccc(cc1)C
Title of publication	Synthesis of nitrogen-containing fused-polycyclic compounds from tyramine derivatives using phenol dearomatization and cascade cyclization
Authors of publication	Takuya Yokosaka; Tetsuhiro Nemoto; Hiroki Nakayama; Naoki Shiga; Yasumasa Hamada
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	12775
a	10.76675 ± 0.00019 Å
b	17.892 ± 0.0004 Å
c	14.4006 ± 0.0003 Å
α	90°
β	92.0238 ± 0.0009°
γ	90°
Cell volume	2772.38 ± 0.1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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 significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115776.cif
180271	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/57.	7115776.cif
127305	2014-11-14	cif/ Adding structures of 7115775, 7115776 via cif-deposit CGI script.	7115776.cif