(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]
Acta Cryst. (2004). E60, o634-o636 [ doi:10.1107/S1600536804006361 ]
(R)-2-[(2-Ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropanamide hemihydrate

T. Kolev, R. Petrova and M. Spiteller

Online 27 March 2004
Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
H-atom completeness 63%
R factor = 0.042
wR factor = 0.134
Data-to-parameter ratio = 8.2
checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.17 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.11 Ratio 
PLAT360_ALERT_2_A Short  C(sp3)-C(sp3) Bond  C29    -   C30    ...       1.22 Ang.  

Alert level B
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        C29     

Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     0.095
            Value of mu given      =     0.093
CHEMW01_ALERT_1_C  The ratio of given/expected molecular weight as calculated
            from the _chemical_formula_sum lies outside
            the range 0.99 <> 1.01
            Calculated formula weight =   307.3890
            Formula weight given      =   297.3000
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.52 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C4     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C14     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         O8     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C21     
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C1     -C6            1.37 Ang.  
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C15 H16 N2 O4                                                     

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C15 H27 N2 O4.5
            Atom count from _chemical_formula_moiety:C15 H17 N2 O4.5
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C15 H27 N2 O4.5
            Atom count from the _atom_site data:  C15 H17 N2 O4.5
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C15 H27 N2 O4.5
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         60.00     60.00    0.00
           H        108.00     68.00   40.00
           N          8.00      8.00    0.00
           O         18.00     18.00    0.00
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           25.98
           From the CIF: _reflns_number_total               3261
           Count of symmetry unique reflns         3261
           Completeness (_total/calc)            100.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

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

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