Crystallography Open Database

Information card for entry 2018952

2018951 << 2018952 >> 2018953

Preview

Coordinates	2018952.cif
Structure factors	2018952.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	Benzoic acid 4-benzyloxy-6-(2-chloroacetoxymethyl)-2-(4-methoxyphenoxy)tetrahydropyran-3-yl ester; acetic acid 5-azido-4-benzyloxy-3-(9<i>H</i>-fluoren-9-ylmethoxycarbonyloxy)-6-methoxytetrahydr-pyran-2-ylmethyl ester
Chemical name	4-Methoxyphenyl 4-<i>O</i>-[6-<i>O</i>-acetyl-2-azido-3-<i>O</i>-benzyl-2-deoxy-4-<i>O</i>-(fluoren-9-ylmethoxycarbonyl)-α-<i>D</i>-glucopyranosyl]-2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-6-<i>O</i>-chloroacetyl-β-<i>D</i>-glucopyranoside
Formula	C59 H56 Cl N3 O16
Calculated formula	C59 H56 Cl N3 O16
Title of publication	Translationally related nearly identical molecules: 4-methoxyphenyl 4-<i>O</i>-[6-<i>O</i>-acetyl-2-azido-3-<i>O</i>-benzyl-2-deoxy-4-<i>O</i>-(fluoren-9-ylmethoxycarbonyl)-α-<small>D</small>-glucopyranosyl]-2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-6-<i>O</i>-chloroacetyl-β-<small>D</small>-glucopyranoside
Authors of publication	Gainsford, Graeme J.; Schwörer, Ralf; Tyler, Peter C.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	6
Pages of publication	679 - 682
a	10.454 ± 0.002 Å
b	35.61 ± 0.007 Å
c	14.408 ± 0.003 Å
α	90°
β	95.61 ± 0.03°
γ	90°
Cell volume	5337.9 ± 1.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2018952.cif 2018952.hkl
180858	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89.	2018952.cif 2018952.hkl
176760	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.	2018952.cif 2018952.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.	2018952.cif 2018952.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2018952.cif 2018952.hkl
86478	2013-07-11	cif/ Adding structures of 2018952 via cif-deposit CGI script.	2018952.cif