Crystallography Open Database

Information card for entry 4027662

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Structure parameters

Formula	C24 H25 Br Cl N O2 S
Calculated formula	C24 H25 Br Cl N O2 S
SMILES	Brc1ccc(C(=C\2C3(CN(S(=O)(=O)c4ccc(C)cc4)C2)CCCC=CC3)\Cl)cc1
Title of publication	Synthesis of 2-Azaspiro[4.6]undec-7-enes from N-Tosyl-N-(3-arylpropargyl)-Tethered 3-Methylcyclohex-2-en-1-ols
Authors of publication	Ming-Chang P. Yeh; Chia-Jung Liang; Chern-Wei Fan; Wei-Hang Chiu; Jun-Yuan Lo
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9707 - 9717
a	6.4264 ± 0.0002 Å
b	9.032 ± 0.0003 Å
c	39.7647 ± 0.0015 Å
α	90°
β	92.139 ± 0.001°
γ	90°
Cell volume	2306.46 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1942
Residual factor for significantly intense reflections	0.1333
Weighted residual factors for significantly intense reflections	0.3366
Weighted residual factors for all reflections included in the refinement	0.3696
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027662.cif
178455	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027662.cif
81747	2013-04-16	cif/ Adding structures of 4027662 via cif-deposit CGI script.	4027662.cif