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Acta Cryst. (2005). E61, o1239-o1241  [ doi:10.1107/S1600536805009773 ]

(20S)-2[alpha],3[beta],12[beta]-Trihydroxydammar-24-ene 20-O-[beta]-D-glucopyranoside (Gynosaponin TN1) as the 2.5-methanol solvate

V. Razmovski-Naumovski, R. K. Duke, P. Turner and C. C. Duke

Online 9 April 2005

Key indicators

checkCIF/PLATON results

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Datablock: I

Alert level A PLAT772_ALERT_2_A Suspect O-H Bond in CIF: O23A -H23P .. 1.40 Ang.
Author Response: The structure contains a methanol solvate molecule disordered over two adjacent sites with 0.5 occupancies. The hydrogen listed above is is from one site to the other and so is not real.

Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 1.042 Test value = 0.800 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 1.04 e/A   3 PLAT415_ALERT_2_B Short Inter D-H..H-X H2O .. H62 .. 2.05 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H5O .. H23O .. 1.98 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H5O .. H23P .. 2.04 Ang.
Alert level C DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.74 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.87 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.59 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.26 Ratio PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O23B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C77B PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 17.00 Perc. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H51 .. H57B .. 1.87 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H2O .. O1 .. 2.70 Ang. PLAT482_ALERT_4_C Small D-H..A Angle Rep for O2 .. O1 .. 91.20 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 6 C H4 O
Alert level G 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 28.31 From the CIF: _reflns_number_total 10572 Count of symmetry unique reflns 10773 Completeness (_total/calc) 98.13% 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
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 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 8 ALERT type 4 Improvement, methodology, query or suggestion

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