Crystallography Open Database

Information card for entry 2236422

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Coordinates	2236422.cif
Structure factors	2236422.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>meso</i>-(1<i>S</i>,21<i>R</i>)-25-Methyl-8,11,14-trioxa-22,24,25- triazatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18- hexaene-23-thione chloroform monosolvate
Formula	C21 H24 Cl3 N3 O3 S
Calculated formula	C21 H24 Cl3 N3 O3 S
SMILES	S=C1N[C@H]2c3c(OCCOCCOc4c([C@@H](N1)N2C)cccc4)cccc3.ClC(Cl)Cl
Title of publication	<i>meso</i>-(1<i>S</i>,21<i>R</i>)-25-Methyl-8,11,14-trioxa-22,24,25-triazatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaene-23-thione chloroform monosolvate
Authors of publication	Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Kurilkin, Vladimir V.; Khrustalev, Victor N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	10
Pages of publication	o2848 - o2849
a	17.837 ± 0.0005 Å
b	13.9173 ± 0.0004 Å
c	19.0561 ± 0.0006 Å
α	90°
β	99.222 ± 0.001°
γ	90°
Cell volume	4669.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
181286 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64.	2236422.cif 2236422.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2236422.cif 2236422.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236422.cif 2236422.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.	2236422.cif 2236422.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.	2236422.cif 2236422.hkl
69996	2012-12-21	cif/ Adding structures of 2236422 via cif-deposit CGI script.	2236422.cif