Crystallography Open Database

Information card for entry 7222062

7222061 << 7222062 >> 7222063

Preview

Coordinates	7222062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O2
Calculated formula	C17 H16 N2 O2
SMILES	Oc1c(c(O)ccc1)C.n1c(c2ncccc2)cccc1
Title of publication	Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol
Authors of publication	Mir, Niyaz A.; Dubey, Ritesh; Tothadi, Srinu; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	41
Pages of publication	7866
a	7.6951 ± 0.001 Å
b	20.299 ± 0.002 Å
c	9.089 ± 0.001 Å
α	90°
β	92.677 ± 0.006°
γ	90°
Cell volume	1418.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0607
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
171043 (current)	2015-12-09	cif/ Updating files of 7222059, 7222060, 7222061, 7222062, 7222063, 7222064, 7222065, 7222066, 7222067, 7222068, 7222069, 7222070, 7222071, 7222072, 7222073, 7222074, 7222075, 7222076, 7222077, 7222078, 7222079, 7222080 Original log message: Adding full bibliography for 7222059--7222080.cif.	7222062.cif
155836	2015-09-10	cif/ Adding structures of 7222059, 7222060, 7222061, 7222062, 7222063, 7222064, 7222065, 7222066, 7222067, 7222068, 7222069, 7222070, 7222071, 7222072, 7222073, 7222074, 7222075, 7222076, 7222077, 7222078, 7222079, 7222080 via cif-deposit CGI script.	7222062.cif