Crystallography Open Database

Information card for entry 7155576

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Structure parameters

Formula	C27 H28 Br N O3 S
Calculated formula	C27 H28 Br N O3 S
SMILES	Br[C@@H]1[C@@]2(Cc3ccccc3)CCO[C@]1(c1ccccc1)CN(C2)S(=O)(=O)c1ccc(cc1)C
Title of publication	Pd(0)-catalysed asymmetric reductive Heck-type cyclization of (Z)-1-iodo-1,6-diene: enantioselective synthesis of quaternary tetrahydropyridines
Authors of publication	Hou, Longlei; Yuan, Yuejie; Tong, Xiaofeng
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	10.2079 ± 0.0018 Å
b	10.4253 ± 0.0016 Å
c	11.4032 ± 0.0019 Å
α	90°
β	97.286 ± 0.006°
γ	90°
Cell volume	1203.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0466
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	7155576.cif
195412	2017-04-13	cif/ Adding structures of 7155576 via cif-deposit CGI script.	7155576.cif