Crystallography Open Database

Information card for entry 7007789

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Coordinates	7007789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H97 Co N14 Na O35 P S
Calculated formula	C67 H94 Co N14 Na0.65 O33.2 P S
SMILES	[C@]12([C@@]([C@@H](C3=[N]2[Co]245(SC[C@@H](C(=O)O)NC(=O)C)N6C(=C3C)[C@@]([C@@H](C6=CC3=[N]2C(=C(C2=[N]4[C@@H]1[C@@H]([C@@]2(C)CCC(=O)NC[C@H](OP(=O)(O[C@H]1[C@H]([C@H](O[C@@H]1CO)n1c[n]5c2cc(c(cc12)C)C)O)[O-])C)CC(=O)N)C)[C@@H](CCC(=O)N)C3(C)C)CCC(=O)N)(C)CC(=O)N)CCC(=O)N)(C)CC(=O)N)C.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A simple, convenient method to synthesize cobalamins: synthesis of homocysteinylcobalamin, N-acetylcysteinylcobalamin, 2-N-acetylamino-2-carbomethoxyethanethiolatocobalamin, sulfitocobalamin and nitrocobalamin.
Authors of publication	Suarez-Moreira, Edward; Hannibal, Luciana; Smith, Clyde A.; Chavez, Roberto A.; Jacobsen, Donald W.; Brasch, Nicola E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	44
Pages of publication	5269 - 5277
a	16.153 ± 0.001 Å
b	21.076 ± 0.001 Å
c	25.449 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8663.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.1082
Residual factor for significantly intense reflections	0.103
Weighted residual factors for significantly intense reflections	0.2603
Weighted residual factors for all reflections included in the refinement	0.2645
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.81797 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179781 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/77.	7007789.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7007789.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007789.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007789.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007789.cif