Crystallography Open Database

Information card for entry 7118180

Preview

Coordinates	7118180.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5'-(tert-butyl) 3'-methyl 5,8'-dichloro-1-tosylspiro[indoline-3,4'-pyrrolo[3',4':3,4]cyclopenta[1,2-b]indole]-3',5'(2'H)-dicarboxylate
Formula	C34 H29 Cl2 N3 O6 S
Calculated formula	C34 H29 Cl2 N3 O6 S
SMILES	Cc1ccc(cc1)S(=O)(=O)N1c2ccc(cc2C2(C1)c1c(c3cc(ccc3n1C(=O)OC(C)(C)C)Cl)c1c[nH]c(c21)C(=O)OC)Cl
Title of publication	Total syntheses of (±)-spiroindimicins B and C enabled by a late-stage Schöllkopf‒Magnus‒Barton‒Zard (SMBZ) reaction
Authors of publication	Blair, Lachlan M.; Sperry, Jonathan
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2016
Journal volume	52
Journal issue	4
Pages of publication	800 - 802
a	9.468 ± 0.005 Å
b	12.672 ± 0.005 Å
c	14.441 ± 0.005 Å
α	73.289 ± 0.005°
β	72.517 ± 0.005°
γ	76.408 ± 0.005°
Cell volume	1561.7 ± 1.2 Å³
Cell temperature	372 ± 2 K
Ambient diffraction temperature	372 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
209788 (current)	2018-08-16	cif/7/11/ Updating bibliography in entries 7118180, 7118483. Marking entry 7118483 as a duplicate of entry 7118180.	7118180.cif
171843	2016-01-01	cif/ Adding structures of 7118180 via cif-deposit CGI script.	7118180.cif