Crystallography Open Database

Information card for entry 1547607

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Structure parameters

Formula	C25 H35 N3 O
Calculated formula	C25 H35 N3 O
SMILES	O[C@]1([C@H](Cc2nc(nc(c3ccccc3)c2)N)[C@]2(C)[C@@H](CC1)C(CCC2)(C)C)C
Title of publication	"Carbon Assimilation" Inspired Design and Divergent Synthesis of Drimane Meroterpenoid Mimics as Novel Fungicidal Leads.
Authors of publication	Zhang, Shasha; Li, Dangdang; Song, Zehua; Zang, Chuanli; Zhang, Lu; Song, Xiushi; Li, Shengkun
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2017
Journal volume	65
Journal issue	41
Pages of publication	9013 - 9021
a	6.04476 ± 0.00008 Å
b	13.4804 ± 0.00017 Å
c	26.4744 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2157.29 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1547607.cif
202666	2017-11-07	cif/ Updating files of 1547607, 1547608 Original log message: Adding full bibliography for 1547607--1547608.cif.	1547607.cif
201821	2017-10-07	cif/ Adding structures of 1547607 via cif-deposit CGI script.	1547607.cif