Crystallography Open Database

Information card for entry 2237816

Preview

Coordinates	2237816.cif
Structure factors	2237816.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	Metacridamide B
Chemical name	(3<i>S</i>,6<i>E</i>,8<i>S</i>,9<i>R</i>,10<i>E</i>,12<i>S</i>,13<i>S</i>,14<i>E</i>,16<i>S</i>,17<i>R</i>)-3-Benzyl-9,13-dihydroxy-6,8,10,12,14,16- hexamethyl-17-[(2<i>S</i>,4<i>S</i>)-4-methylhexan-2-yl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione methanol-<i>d</i>~4~ monosolvate
Formula	C36 H57 N O6
Calculated formula	C36 H57 N O6
SMILES	CC[C@@H](C[C@@H]([C@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)/C(=C/[C@@H]([C@@H](/C(=C/[C@@H]([C@@H](/C(=C/[C@@H]1C)C)O)C)C)O)C)C)C)C.OC
Title of publication	Metacridamide B methanol-<i>d</i>~4~ monosolvate
Authors of publication	Englich, Ulrich; Krasnoff, Stuart B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	o742
a	8.5444 ± 0.0003 Å
b	10.9406 ± 0.0004 Å
c	37.8017 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3533.7 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
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	0.0433
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2237816.cif 2237816.hkl
181300	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 2/23/78.	2237816.cif 2237816.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.	2237816.cif 2237816.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237816.cif 2237816.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237816.cif 2237816.hkl
86488	2013-07-11	cif/ Adding structures of 2237816 via cif-deposit CGI script.	2237816.cif