Crystallography Open Database

Information card for entry 7225519

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Coordinates	7225519.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3'-benzyl 1'-(tert-butyl) (R)-5-bromo-1-methyl-2-oxo-1,2,5'-trihydrospiro[indole-3,2'-pyrrole]-1',3'-dicarboxylate
Formula	C25 H25 Br N2 O5
Calculated formula	C25 H25 Br N2 O5
SMILES	Brc1ccc2N(C(=O)[C@@]3(N(CC=C3C(=O)OCc3ccccc3)C(=O)OC(C)(C)C)c2c1)C
Title of publication	l-Isoleucine derived bifunctional phosphine catalyses asymmetric [3 + 2]-annulation of allenyl-esters and -ketones with ketimines
Authors of publication	Sankar, Muthukumar G.; Garcia-Castro, Miguel; Golz, Christopher; Strohmann, Carsten; Kumar, Kamal
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	61
Pages of publication	56537
a	9.001 ± 0.002 Å
b	9.362 ± 0.002 Å
c	14.597 ± 0.003 Å
α	90°
β	104.81 ± 0.008°
γ	90°
Cell volume	1189.2 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0217
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
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
183454 (current)	2016-06-14	cif/ Adding structures of 7225519 via cif-deposit CGI script.	7225519.cif