Crystallography Open Database

Information card for entry 4038047

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Structure parameters

Formula	C9 H12 F N O2 S
Calculated formula	C9 H12 F N O2 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)NCCF
Title of publication	Determining the Ionization Constants of Organic Acids Using Fluorine Gauche Effects.
Authors of publication	Emenike, Bright U.; Dhami, Simran S.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4896 - 4900
a	5.8237 ± 0.0003 Å
b	8.8525 ± 0.0004 Å
c	19.1618 ± 0.001 Å
α	90°
β	92.943 ± 0.003°
γ	90°
Cell volume	986.57 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	4038047.cif
250110	2020-04-04	cif/ Updating files of 4038047 Original log message: Adding full bibliography for 4038047.cif.	4038047.cif
249210	2020-03-10	cif/ Adding structures of 4038047 via cif-deposit CGI script.	4038047.cif