Crystallography Open Database

Information card for entry 2018670

2018669 << 2018670 >> 2018671

Preview

Coordinates	2018670.cif
Structure factors	2018670.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl (3a<i>RS</i>,3c<i>RS</i>,6c<i>SR</i>,7<i>RS</i>,8<i>RS</i>,8a<i>SR</i>)- 2,5-bis(4-chlorophenyl)-7,9-bis(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-1,3,4,6- tetraoxododecahydro-1<i>H</i>-dipyrrolo[3,4-<i>a</i>:3',4'- <i>f</i>]pyrrolizine-3b-carboxylate dimethylformamide disolvate
Formula	C61 H53 Cl2 N9 O8
Calculated formula	C61 H53 Cl2 N9 O8
SMILES	C1(=O)N(C(=O)[C@H]2C3([C@@H]4C(=O)N(C(=O)[C@@H]4[C@@H](N3[C@H]([C@@H]12)c1c(nn(c1)c1ccccc1)c1ccccc1)c1c(nn(c1)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1)C(=O)OC)c1ccc(Cl)cc1.C(=O)N(C)C.C(=O)N(C)C.C1(=O)N(C(=O)[C@@H]2C3([C@H]4C(=O)N(C(=O)[C@H]4[C@H](N3[C@@H]([C@H]12)c1c(nn(c1)c1ccccc1)c1ccccc1)c1c(nn(c1)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1)C(=O)OC)c1ccc(Cl)cc1.C(=O)N(C)C.C(=O)N(C)C
Title of publication	Methyl (3a<i>RS</i>,3c<i>RS</i>,6c<i>SR</i>,7<i>RS</i>,8<i>RS</i>,8a<i>SR</i>)-2,5-bis(4-chlorophenyl)-7,9-bis(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-1,3,4,6-tetraoxododecahydro-1<i>H</i>-dipyrrolo[3,4-<i>a</i>:3',4'-<i>f</i>]pyrrolizine-3b-carboxylate dimethylformamide disolvate: a three-dimensional hydrogen-bonded framework
Authors of publication	Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	11
Pages of publication	o439 - o442
a	13.948 ± 0.003 Å
b	14.279 ± 0.003 Å
c	16.3474 ± 0.0016 Å
α	70.147 ± 0.012°
β	86.297 ± 0.013°
γ	62.265 ± 0.016°
Cell volume	2693.3 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0808
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
180855 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86.	2018670.cif 2018670.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018670.cif 2018670.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018670.cif 2018670.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018670.cif 2018670.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2018670.cif 2018670.hkl
70218	2012-12-21	cif/ Adding structures of 2018670 via cif-deposit CGI script.	2018670.cif