(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2007). E63, o1593-o1595 [ doi:10.1107/S1600536807009701 ]

N-(2-Aminophenyl)-1-[(1S,2R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methanesulfonamide, a new ligand for asymmetric transfer hydrogenation

J. K. Maurin, A. Krukowski and Z. Czarnocki

Online 7 March 2007

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.007 Å
R factor = 0.060
wR factor = 0.183
Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found




Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.151
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.15      
PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size .......       1.00 mm   

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.72 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5     
PLAT318_ALERT_2_C Check Hybridisation of  N1     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7      
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1'    ..  S1      ..       2.92 Ang. 

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.72
           From the CIF: _reflns_number_total               3483
           From the CIF: _diffrn_reflns_limit_ max hkl    9.   12.   30.
           From the CIF: _diffrn_reflns_limit_ min hkl   -9.  -12.  -30.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    9.   12.   32.
           Calculated minimum hkl   -9.  -12.  -32.
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.72
           From the CIF: _reflns_number_total               3483
           Count of symmetry unique reflns         2231
           Completeness (_total/calc)            156.12%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1252
           Fraction of Friedel pairs measured     0.561
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     = .          R      

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check