Crystallography Open Database

Information card for entry 4032443

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Structure parameters

Common name	AM-161206
Formula	C23 H20 Br N O3 S2
Calculated formula	C23 H20 Br N O3 S2
SMILES	Cc1ccc(cc1)S(=O)(=O)[C@H]1N=C(O[C@@H]1c1ccc(cc1)Br)Sc1ccc(cc1)C.Cc1ccc(cc1)S(=O)(=O)[C@@H]1N=C(O[C@H]1c1ccc(cc1)Br)Sc1ccc(cc1)C
Title of publication	Development of a One-Pot Synthetic Method for Multifunctional Oxazole Derivatives Using Isocyanide Dichloride.
Authors of publication	Soeta, Takahiro; Matsumoto, Akihiro; Sakata, Yoko; Ukaji, Yutaka
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	15.1665 ± 0.0015 Å
b	20.999 ± 0.002 Å
c	6.8761 ± 0.0007 Å
α	90°
β	93.678 ± 0.002°
γ	90°
Cell volume	2185.4 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.17
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032443.cif
195594	2017-04-20	cif/ Adding structures of 4032443 via cif-deposit CGI script.	4032443.cif