Crystallography Open Database

Information card for entry 1564333

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Coordinates	1564333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H34 Cl2 N2 O3 S
Calculated formula	C35 H34 Cl2 N2 O3 S
SMILES	ClCCl.S(=O)(=O)(C1=CN(C=C[C@H]1[C@@H](C(=O)NCc1ccccc1)c1ccc(cc1)C)Cc1ccccc1)c1ccccc1.ClCCl.S(=O)(=O)(C1=CN(C=C[C@@H]1[C@H](C(=O)NCc1ccccc1)c1ccc(cc1)C)Cc1ccccc1)c1ccccc1
Title of publication	Catalytic Enantioselective Synthesis of 1,4-Dihydropyridines via the Addition of C(1)-Ammonium Enolates to Pyridinium Salts
Authors of publication	McLaughlin, Calum; Bitai, Jacqueline; Barber, Lydia; Slawin, Alexandra; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2021
a	27.4341 ± 0.0008 Å
b	14.0679 ± 0.0004 Å
c	16.1319 ± 0.0005 Å
α	90°
β	96.078 ± 0.003°
γ	90°
Cell volume	6191 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
267978 (current)	2021-08-07	cif/ Adding structures of 1564333 via cif-deposit CGI script.	1564333.cif