Crystallography Open Database

Information card for entry 4511392

Preview

Coordinates	4511392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 N O
Calculated formula	C10 H13 N O
SMILES	O=C(N)[C@@H](CC)c1ccccc1
Title of publication	Absolute Configuration and Polymorphism of 2-Phenylbutyramide and α-Methyl-α-phenylsuccinimide
Authors of publication	Khrustalev, Victor N.; Sandhu, Bhupinder; Bentum, Samuel; Fonari, Alexandr; Krivoshein, Arcadius V.; Timofeeva, Tatiana V.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3360
a	5.1941 ± 0.0001 Å
b	9.4531 ± 0.0001 Å
c	10.0232 ± 0.0001 Å
α	96.343 ± 0.001°
β	102.945 ± 0.001°
γ	104.938 ± 0.001°
Cell volume	455.971 ± 0.012 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511392.cif
119053	2014-07-05	cif/ Updating files of 4511390, 4511391, 4511392, 4511393, 4511394, 4511395, 4511396, 4511397 Original log message: Adding full bibliography for 4511390--4511397.cif.	4511392.cif
117798	2014-06-18	cif/ Adding structures of 4511390, 4511391, 4511392, 4511393, 4511394, 4511395, 4511396, 4511397 via cif-deposit CGI script.	4511392.cif