Crystallography Open Database

Information card for entry 1503488

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Structure parameters

Formula	C19 H20 N2 O3 S
Calculated formula	C19 H20 N2 O3 S
SMILES	S(=O)(=O)(N1CC2(C(=O)CN2Cc2ccccc2)C1)c1ccc(cc1)C
Title of publication	Expanding the azaspiro[3.3]heptane family: synthesis of novel highly functionalized building blocks.
Authors of publication	Burkhard, Johannes A.; Guérot, Carine; Knust, Henner; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	1
Pages of publication	66 - 69
a	19.9856 ± 0.0008 Å
b	9.602 ± 0.0003 Å
c	9.2975 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1784.21 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	0.816
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503488.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503488.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503488.cif
37865	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503488 via cif-deposit CGI script.	1503488.cif