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Acta Cryst. (2013). E69, o516-o517
[ doi:10.1107/S1600536813005254 ]

Bis{(R)-1-(3-aminosulfonyl-4-methoxyphenyl)-N-[2-(2-ethoxyphenoxy)ethyl]propan-2-aminium} adipate tetrahydrate

Z. Ham, A. Meden and M. Kasunic


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT073_ALERT_1_A H-atoms ref, but _hydrogen_treatment reported as constr
Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 97 PerFi
Author Response: The structure is not centrosymmetric. The proof for this is the measurement of optical rotation, explained in the text.
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2      

Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for N12 -- C39 .. 5.3 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0069 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 7 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 22 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 6 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 82 Perc. PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 2 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 22.77
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 6
Author Response: The N--H bonds were restrained to be of lengths 0.95(2) \%A.
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          8      
Author Response: The hydrogen atoms (i.e. their coordinates) on water molecules were not refined. See text.
PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New Space-group.        P-1     
Author Response: The structure is not centrosymmetric. The proof for this is the measurement of optical rotation, explained in the text.
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00100 Deg. 
Author Response: Data provided are correct.
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
Author Response: Data provided are correct.
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
Author Response: Data provided are correct.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          8      
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          6      
              H2 O                                                             
PLAT791_ALERT_4_G Note: The Model has Chirality at C19    (Verify)          R      
Author Response: C19 and C39 are chiral centres with R-configuration.
PLAT791_ALERT_4_G Note: The Model has Chirality at C39    (Verify)          R      
Author Response: C19 and C39 are chiral centres with R-configuration.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         15      

1 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 10 ALERT level C = Check. Ensure it is not caused by an omission or oversight 13 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 10 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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