Crystallography Open Database

Information card for entry 4027670

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Structure parameters

Formula	C25 H28 I N O3 S
Calculated formula	C25 H28 I N O3 S
SMILES	c1(ccc(C)cc1)S(=O)(=O)N1C[C@@]23C(=C(c4ccc(cc4)OC)[C@@H](C2)[C@H](CCC3)I)C1
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	12.813 ± 0.004 Å
b	6.246 ± 0.002 Å
c	15.497 ± 0.005 Å
α	90°
β	110.299 ± 0.004°
γ	90°
Cell volume	1163.2 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1209
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	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.	4027670.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.	4027670.cif
81755	2013-04-16	cif/ Adding structures of 4027670 via cif-deposit CGI script.	4027670.cif