Crystallography Open Database

Information card for entry 1545651

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Structure parameters

Chemical name	<i>tert</i>-Butyl (2<i>S</i>,3<i>R</i>,4<i>R</i>)-7'-bromo-4-methyl-2',5-dioxo-4,5-dihydro-3<i>H</i>-spiro[furan-2,3'-indoline]-3-carboxylate
Formula	C17 H18 Br N O5
Calculated formula	C17 H18 Br N O5
SMILES	Brc1c2NC(=O)[C@@]3(OC(=O)[C@@H]([C@H]3C(=O)OC(C)(C)C)C)c2ccc1
Title of publication	<i>tert</i>-Butyl (2<i>S</i>,3<i>R</i>,4<i>R</i>)-7'-bromo-4-methyl-2',5-dioxo-4,5-dihydro-3<i>H</i>-spiro[furan-2,3'-indoline]-3-carboxylate
Authors of publication	Meng, Chen-Hong; Xia, Ai-Bao
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	3
Pages of publication	x170412
a	7.704 ± 0.0018 Å
b	9.325 ± 0.002 Å
c	25.54 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1834.8 ± 0.7 Å³
Cell temperature	296 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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.	1545651.cif 1545651.hkl
194515	2017-03-25	cif/ hkl/ Adding structures of 1545651 via cif-deposit CGI script.	1545651.cif 1545651.hkl