Crystallography Open Database

Information card for entry 4022536

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Structure parameters

Formula	C11 H17 N O4
Calculated formula	C11 H17 N O4
SMILES	C1[C@H]2[C@H]([C@H](C2)N1C(=O)OC(C)(C)C)C(=O)O.C1[C@@H]2[C@@H]([C@@H](C2)N1C(=O)OC(C)(C)C)C(=O)O
Title of publication	Convenient Preparations of 2,4-Methanopyrrolidine and 5-Carboxy-2,4-methanopyrrolidines
Authors of publication	Grant R. Krow; Guoliang Lin; Seth B. Herzon; Andrew M. Thomas; Keith P. Moore; Qiuli Huang; Patrick J. Carroll
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	7562 - 7564
a	9.9807 ± 0.0014 Å
b	11.181 ± 0.0014 Å
c	11.4716 ± 0.0015 Å
α	90°
β	110.209 ± 0.003°
γ	90°
Cell volume	1201.4 ± 0.3 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4022536.cif
178404	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/25.	4022536.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022536.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022536.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4022536.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022536.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022536.cif