Crystallography Open Database

Information card for entry 1547563

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Structure parameters

Formula	C40 H35 Br N4 O3
Calculated formula	C40 H35 Br N4 O3
SMILES	Brc1ccc(cc1)C1=NN(c2ccccc2)[C@]([C@@]21N(N=C(C2)c1ccc(OC)cc1)c1ccccc1)(Cc1ccccc1)C(=O)OCC.Brc1ccc(cc1)C1=NN(c2ccccc2)[C@@]([C@]21N(N=C(C2)c1ccc(OC)cc1)c1ccccc1)(Cc1ccccc1)C(=O)OCC
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	10.6766 ± 0.0009 Å
b	10.7779 ± 0.0008 Å
c	15.8861 ± 0.0009 Å
α	79.719 ± 0.005°
β	73.665 ± 0.006°
γ	77.959 ± 0.007°
Cell volume	1701.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1547563.cif
201714	2017-10-05	cif/ Adding structures of 1547563 via cif-deposit CGI script.	1547563.cif