Crystallography Open Database

Information card for entry 8100013

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Coordinates	8100013.cif

Structure parameters

Common name	(1aSR,5bRS,7aSR,10aRS,10bSR,10cRS)-1a,5b,6,7,7a,8,9,10,10b,10c- Decahydro-10aH-cyclopenta[1,2]phenanthro[9,10-b]oxiren-10a-ol
Formula	C34 H40 O4
Calculated formula	C34 H40 O4
SMILES	O1[C@H]2c3ccccc3[C@@H]3CC[C@@H]4CCC[C@@]4([C@@H]3[C@@H]12)O.O1[C@@H]2c3ccccc3[C@H]3CC[C@H]4CCC[C@]4([C@H]3[C@H]12)O
Title of publication	Crystal structure of (1a SR,5b RS,7a SR,10a RS,10b SR,10c RS)-1a,5b, 6,7,7a,8,9,10,10b,10c-decahydro-10a H-cyclopenta[1,2]- phenanthro [9,10-b]oxiren-10a-ol, C~17~H~20~O~2~
Authors of publication	Berndt, M.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	1
Pages of publication	49 - 50
a	6.6176 ± 0.0011 Å
b	27.538 ± 0.005 Å
c	14.951 ± 0.003 Å
α	90°
β	98.768 ± 0.004°
γ	90°
Cell volume	2692.7 ± 0.8 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	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 8.	8100013.cif
106804	2014-03-17	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100013.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100013.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' ) &	8100013.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.	8100013.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	8100013.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100013.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100013.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100013.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100013.cif