Crystallography Open Database

Information card for entry 4026945

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Structure parameters

Formula	C24 H29 N S
Calculated formula	C24 H29 N S
SMILES	S=C(N(c1c2CCc3ccc(CCc(c1)cc2)cc3)C)[C@@H]([C@@H](C=C)C)C
Title of publication	Combined Theoretical and Experimental Study on High Diastereoselective Chirality Transfer Based on [2.2]Paracyclophane Derivative Chiral Reagent
Authors of publication	Biao Jiang; Lei Han; Yong-Le Li; Xiao-Long Zhao; Yang Lei; Dai-Qian Xie; John Z. H. Zhang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1701 - 1709
a	7.3321 ± 0.0009 Å
b	15.2253 ± 0.0018 Å
c	18.502 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2065.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	0.812
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.	4026945.cif
178448	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 4/02/69.	4026945.cif
81010	2013-04-13	cif/ Adding structures of 4026945 via cif-deposit CGI script.	4026945.cif