Crystallography Open Database

Information card for entry 4032010

4032009 << 4032010 >> 4032011

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Coordinates	4032010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H112 Mg2 N8 O4 S
Calculated formula	C96 H112 Mg2 N8 O4 S
SMILES	[Mg]123([OH][C@@H]4C[C@@H]5C[C@H]([C@@]4(O)C)C5(C)C)n4c5=C(c6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c(c5C)CC)c(c2C)CC)c(c3CC)C)c(c6C)CC)c1cccc2c1sc1c2cccc1C1=c2[n]3[Mg]45([OH][C@H]6[C@](O)(C)[C@H]7C[C@@H](C6)C7(C)C)n6c(=Cc3c(c2C)CC)c(c(c6=Cc2[n]4c(=Cc3n5c1c(c3CC)C)c(c2C)CC)C)CC
Title of publication	A Nonempirical Approach for Direct Determination of the Absolute Configuration of 1,2-Diols and Amino Alcohols Using Mg(II)bisporphyrin.
Authors of publication	Ikbal, Sk Asif; Dhamija, Avinash; Brahma, Sanfaori; Rath, Sankar Prasad
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	13
Pages of publication	5440 - 5449
a	13.6073 ± 0.0011 Å
b	24.816 ± 0.002 Å
c	25.86 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8732.4 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0768
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
184161 (current)	2016-07-04	cif/ Adding structures of 4032010 via cif-deposit CGI script.	4032010.cif