Crystallography Open Database

Information card for entry 1547564

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Structure parameters

Formula	C39 H34 N4 O2
Calculated formula	C39 H34 N4 O2
SMILES	O=C(OCC)[C@]1(N(N=C([C@]21N(N=C(C2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)Cc1ccccc1.O=C(OCC)[C@@]1(N(N=C([C@@]21N(N=C(C2)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)Cc1ccccc1
Title of publication	Synthesis of Spirobidihydropyrazole through Double 1,3-Dipolar Cycloaddition of Nitrilimines with Allenoates.
Authors of publication	Liu, Honglei; Jia, Hao; Wang, Bo; Xiao, Yumei; Guo, Hongchao
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4714 - 4717
a	9.704 ± 0.003 Å
b	18.77 ± 0.005 Å
c	17 ± 0.004 Å
α	90°
β	102.647 ± 0.005°
γ	90°
Cell volume	3021.3 ± 1.4 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.103
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1547564.cif
201715	2017-10-05	cif/ Adding structures of 1547564 via cif-deposit CGI script.	1547564.cif