Crystallography Open Database

Information card for entry 2018481

2018480 << 2018481 >> 2018482

Preview

Coordinates	2018481.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,6-di-<i>O</i>-benzyl-1,3-<i>O</i>-benzylidene-2-<i>O</i>-(4-methoxybenzyl)- <i>myo</i>-5-inosose
Formula	C35 H34 O7
Calculated formula	C35 H34 O7
SMILES	COc1ccc(cc1)COC1[C@@H]2OC(O[C@H]1[C@@H](C(=O)[C@@H]2OCc1ccccc1)OCc1ccccc1)c1ccccc1
Title of publication	Chiral crystals from an achiral molecule: 4,6-di-<i>O</i>-benzyl-1,3-<i>O</i>-benzylidene-2-<i>O</i>-(4-methoxybenzyl)-<i>myo</i>-5-inosose
Authors of publication	Gurale, Bharat P.; Gonnade, Rajesh G.; Shashidhar, Mysore S.
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	5
Pages of publication	o183 - o187
a	9.492 ± 0.008 Å
b	9.735 ± 0.008 Å
c	16.289 ± 0.013 Å
α	90°
β	103.206 ± 0.012°
γ	90°
Cell volume	1465 ± 2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.256
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
176760 (current)	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.	2018481.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018481.cif
60299	2012-06-14	cif/ Adding structures of 2018481 via cif-deposit CGI script.	2018481.cif