Crystallography Open Database

Information card for entry 1553210

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Structure parameters

Formula	C22 H24 Br2 N2
Calculated formula	C22 H24 Br2 N2
SMILES	Brc1ccc(N2[C@]3(C[C@@]4(C)CCCN4c4c3cc(Br)cc4)CCC2)cc1.Brc1ccc(N2[C@@]3(C[C@]4(C)CCCN4c4c3cc(Br)cc4)CCC2)cc1
Title of publication	Gold-catalyzed tandem synthesis of bioactive spiro-dipyrroloquinolines and its application in the one-step synthesis of incargranine B aglycone and seneciobipyrrolidine (I)
Authors of publication	Ma, Can-Liang; Li, Xiao-Hua; Yu, Xiao-Long; Zhu, Xiao-Long; Hu, Yong-Zhou; Dong, Xiao-Wu; Tan, Bin; Liu, Xin-Yuan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	3
Pages of publication	324
a	9.1241 ± 0.0002 Å
b	10.2171 ± 0.0002 Å
c	11.3635 ± 0.0008 Å
α	78.194 ± 0.006°
β	82.379 ± 0.006°
γ	72.418 ± 0.005°
Cell volume	985.63 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553210.cif
233703	2019-11-23	cif/ Adding structures of 1553210, 1553211 via cif-deposit CGI script.	1553210.cif