Crystallography Open Database

Information card for entry 1508915

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Structure parameters

Formula	C38 H44 N2 O8 S
Calculated formula	C38 H44 N2 O8 S
SMILES	c12cc(ccc1c1CCN3C[C@@H]4C[C@@H]([C@H]([C@@H]([C@@H]4C[C@H]3c1n2S(=O)(=O)c1ccc(cc1)C)C(=O)OC)OC)OCc1ccc(cc1)OC)OC
Title of publication	Enantioselective total synthesis of (+)-reserpine.
Authors of publication	Rajapaksa, Naomi S.; McGowan, Meredeth A.; Rienzo, Matthew; Jacobsen, Eric N.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	3
Pages of publication	706 - 709
a	10.54 ± 0.0009 Å
b	13.2962 ± 0.0012 Å
c	13.7619 ± 0.0013 Å
α	71.577 ± 0.002°
β	89.697 ± 0.002°
γ	69.957 ± 0.002°
Cell volume	1707.4 ± 0.3 Å³
Cell temperature	15 ± 2 K
Ambient diffraction temperature	15 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508915.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508915.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508915.cif
74057	2013-02-21	cif/ Adding structures of 1508915 via cif-deposit CGI script.	1508915.cif