Crystallography Open Database

Information card for entry 4038213

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Structure parameters

Common name	tolH
Formula	C12 H12 N2 O2 S
Calculated formula	C12 H12 N2 O2 S
SMILES	c1(cc[nH+]cc1)N=S([O-])(=O)c1ccc(cc1)C
Title of publication	Pyridinyl Amide Ion Pairs as Lewis Base Organocatalysts.
Authors of publication	Helberg, Julian; Ampßler, Torsten; Zipse, Hendrik
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	13.7763 ± 0.0006 Å
b	7.4726 ± 0.0003 Å
c	12.2799 ± 0.0006 Å
α	90°
β	112.011 ± 0.001°
γ	90°
Cell volume	1172.01 ± 0.09 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038213.cif
250460	2020-04-08	cif/ Adding structures of 4038203, 4038204, 4038205, 4038206, 4038207, 4038208, 4038209, 4038210, 4038211, 4038212, 4038213, 4038214, 4038215, 4038216, 4038217, 4038218, 4038219, 4038220 via cif-deposit CGI script.	4038213.cif