Crystallography Open Database

Information card for entry 7213165

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Structure parameters

Formula	C21 H24 I N O2
Calculated formula	C21 H24 I N O2
SMILES	I[C@@H]1[C@@H](N(Cc2ccccc2)[C@H](C)c2ccccc2)CC(=O)O[C@H]1C
Title of publication	Syntheses of derivatives of L-daunosamine and its C-3 epimer employing as the key step the asymmetric conjugate addition of a homochiral lithium amide to tert-butyl (E,E )-hexa-2,4-dienoate
Authors of publication	Davies, Stephen G.; Smyth, G. Darren; Chippindale, Ann M.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	1999
Journal issue	21
Pages of publication	3089
a	11.639 ± 0.004 Å
b	6.617 ± 0.004 Å
c	13.03 ± 0.008 Å
α	90°
β	92.439 ± 0.004°
γ	90°
Cell volume	1002.6 ± 0.9 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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 significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0293
Goodness-of-fit parameter for significantly intense reflections	1.0983
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213165.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7213165.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7213165.cif
95787	2014-01-28	cif/ Adding structures of 7213165 via cif-deposit CGI script.	7213165.cif