Crystallography Open Database

Information card for entry 4030963

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Structure parameters

Formula	C20 H20 Br N O4
Calculated formula	C20 H20 Br N O4
SMILES	Brc1ccc(cc1)[C@@H]1O[C@@]2(C[C@@H](O)C1)c1c(N(C)C2=O)ccc(OC)c1.Brc1ccc(cc1)[C@H]1O[C@]2(C[C@H](O)C1)c1c(N(C)C2=O)ccc(OC)c1
Title of publication	Stereoselective Synthesis of 1-Methyl-3',4',5',6'-tetrahydrospiro[indoline-3,2'-pyran]-2-one Derivatives via Prins Cyclization.
Authors of publication	Damera, Krishna; Yu, Bingchen; Wang, Binghe
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5457 - 5463
a	7.737 ± 0.002 Å
b	10.668 ± 0.003 Å
c	11.524 ± 0.003 Å
α	95.567 ± 0.004°
β	108.801 ± 0.004°
γ	95.3 ± 0.004°
Cell volume	888.4 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.059
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030963.cif
152868	2015-08-05	cif/ Updating files of 4030962, 4030963 Original log message: Adding full bibliography for 4030962--4030963.cif.	4030963.cif
136315	2015-05-13	cif/ Adding structures of 4030963 via cif-deposit CGI script.	4030963.cif