Crystallography Open Database

Information card for entry 7119165

7119164 << 7119165 >> 7119166

Preview

Coordinates	7119165.cif
External links	PubChem

Structure parameters

Chemical name	Cyheptamiede Form-III
Formula	C16 H15 N O
Calculated formula	C16 H15 N O
SMILES	O=C(N)C1c2ccccc2CCc2ccccc12
Title of publication	Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs
Authors of publication	Vijay K. Srirambhatla; Rui Guo; Sarah L. Price; Alastair J. Florence
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	7384
a	9.0171 ± 0.0005 Å
b	11.0071 ± 0.0006 Å
c	23.9483 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2376.9 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for all reflections	0.0556
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.0445
Goodness-of-fit parameter for all reflections included in the refinement	0.8911
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119165.cif
186021	2016-08-26	cif/ Adding structures of 7119165 via cif-deposit CGI script.	7119165.cif