Crystallography Open Database

Information card for entry 1545825

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Structure parameters

Formula	C27 H38 N2 O2
Calculated formula	C27 H38 N2 O2
SMILES	Oc1c(c(O)ccc1)C.n1c(c(nc(c1C)C)C)C.c1(c(c(c(c(c1C)C)C)C)C)C
Title of publication	Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence
Authors of publication	Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	2
Pages of publication	96 - 101
a	8.356 ± 0.004 Å
b	24.894 ± 0.012 Å
c	11.744 ± 0.006 Å
α	90°
β	96.324 ± 0.006°
γ	90°
Cell volume	2428 ± 2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545825.cif
195745	2017-04-25	cif/ Adding structures of 1545809, 1545810, 1545811, 1545812, 1545813, 1545814, 1545815, 1545816, 1545817, 1545818, 1545819, 1545820, 1545821, 1545822, 1545823, 1545824, 1545825, 1545826, 1545827, 1545828, 1545829 via cif-deposit CGI script.	1545825.cif