Crystallography Open Database

Information card for entry 4511394

Preview

Coordinates	4511394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N O2
Calculated formula	C11 H11 N O2
SMILES	O=C1NC(=O)C[C@@]1(c1ccccc1)C
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	6.70721 ± 0.00007 Å
b	7.01427 ± 0.00007 Å
c	10.01819 ± 0.0001 Å
α	90°
β	102.64 ± 0.0003°
γ	90°
Cell volume	459.895 ± 0.008 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4511394.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.	4511394.cif
117798	2014-06-18	cif/ Adding structures of 4511390, 4511391, 4511392, 4511393, 4511394, 4511395, 4511396, 4511397 via cif-deposit CGI script.	4511394.cif