Crystallography Open Database

Information card for entry 7155236

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Structure parameters

Formula	C43 H32 Br N5 O3
Calculated formula	C43 H32 Br N5 O3
SMILES	Brc1ccc2[C@@]3(C(=O)N(c2c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(nn(c1OC(=C3C#N)/N=C/OCC)c1ccccc1)C
Title of publication	Enantioselective synthesis of spiro[indoline-3,4'-pyrano[2,3-c]pyrazole] derivatives via an organocatalytic asymmetric Michael/cyclization cascade reaction.
Authors of publication	Xie, Jin; Xing, Xiao-Yu; Sha, Feng; Wu, Zhi-Yan; Wu, Xin-Yan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	35
Pages of publication	8346 - 8355
a	13.218 ± 0.002 Å
b	16.657 ± 0.003 Å
c	16.344 ± 0.003 Å
α	90°
β	92.527 ± 0.003°
γ	90°
Cell volume	3595 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1338
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	0.866
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155236.cif
186475	2016-09-10	cif/ Updating files of 7155236 Original log message: Adding full bibliography for 7155236.cif.	7155236.cif
185727	2016-08-10	cif/ Adding structures of 7155236 via cif-deposit CGI script.	7155236.cif