Crystallography Open Database

Information card for entry 1529474

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Structure parameters

Chemical name	(R)-2-(4-(tert-butyl)phenyl)-2-(iodomethyl)-3,3-dimethyloxirane
Formula	C15 H21 I O
Calculated formula	C15 H21 I O
SMILES	IC[C@@]1(OC1(C)C)c1ccc(cc1)C(C)(C)C
Title of publication	Chiral ion-pair organocatalyst promotes highly enantioselective 3-exo iodo-cycloetherification of allyl alcohols
Authors of publication	Shen, Zhigao; Pan, Xixian; Lai, Yisheng; Hu, Jiadong; Wan, Xiaolong; Li, Xiaoge; Zhang, Hui; Xie, Weiqing
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	6986
a	22.448 ± 0.006 Å
b	6.0248 ± 0.0016 Å
c	11.443 ± 0.003 Å
α	90°
β	97.517 ± 0.005°
γ	90°
Cell volume	1534.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529474.cif
170962	2015-12-09	cif/ Updating files of 1529474, 1529475 Original log message: Adding full bibliography for 1529474--1529475.cif.	1529474.cif
153747	2015-08-28	cif/ Adding structures of 1529474, 1529475 via cif-deposit CGI script.	1529474.cif