Crystallography Open Database

Information card for entry 7157348

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Structure parameters

Formula	C32 H36 Br N O3
Calculated formula	C32 H36 Br N O3
SMILES	Brc1ccc(c2oc(CC(c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c3ccc(OC)cc3)cn2)cc1
Title of publication	InCl<sub>3</sub>-catalyzed 5-exo-dig cyclization/1,6-conjugate addition of N-propargylamides with p-QMs to construct oxazole derivatives.
Authors of publication	Nan, Guang-Ming; Li, Xue; Yao, Tian-Yu; Yan, Ting-Xun; Wen, Li-Rong; Li, Ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	9
Pages of publication	1780 - 1784
a	11.157 ± 0.003 Å
b	11.335 ± 0.004 Å
c	13.795 ± 0.004 Å
α	79.59 ± 0.03°
β	67.45 ± 0.02°
γ	60.75 ± 0.014°
Cell volume	1405.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157348.cif
257910	2020-10-06	cif/ Updating files of 7157348 Original log message: Adding full bibliography for 7157348.cif.	7157348.cif
249049	2020-03-05	cif/ Updating files of 7157348 Original log message: Adding full bibliography for 7157348.cif.	7157348.cif
248114	2020-02-13	cif/ Adding structures of 7157348 via cif-deposit CGI script.	7157348.cif