Methyl vinyl glycolate as a diverse platform molecule
Sølvhøj, Amanda; Taarning, Esben; Madsen, Robert; Green Chem. 18 (2016) 5448–; doi:10.1039/C6GC01556E

data_7226098
_publ_section_title
;
 Methyl vinyl glycolate as a diverse platform molecule
;
_journal_issue                   20
_journal_name_full               'Green Chem.'
_journal_page_first              5448
_journal_paper_doi               10.1039/C6GC01556E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C8 H12 O6'
_chemical_formula_sum            'C8 H12 O6'
_chemical_formula_weight         204.18
_chemical_name_systematic
;
 dimethyl (2R,5S,E)-2,5-dihydroxyhex-3-enedioate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
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2016-05-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            2
_cell_length_a                   7.8642(8)
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_cell_length_c                   14.5155(13)
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_cell_measurement_temperature    120(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
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;
  1 omega  -26.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  120.0000 97

  2 omega   50.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   76.0000  161.1919 30

  3 omega   60.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   45.0000  120.0000 27

  4 omega   97.00  140.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   77.0000  150.0000 43

  5 omega  123.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   77.0000  120.0000 35

  6 omega  100.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811  125.0000  -60.0000 29

  7 omega  104.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   77.0000 -120.0000 49

  8 omega  102.00  156.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   77.0000 -150.0000 54

  9 omega   64.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   45.0000 -120.0000 43

 10 omega   55.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   61.0000 -150.0000 26

 11 omega   58.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   77.0000 -180.0000 27

 12 omega   50.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   77.0000 -150.0000 27

 13 omega   56.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   59.0000 -156.5093 26

 14 omega    9.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000 -180.0000 32

 15 omega  -63.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -150.0000 28

 16 omega   53.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   61.0000  120.0000 82

 17 omega   50.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   77.0000  120.0000 27

 18 omega   50.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   75.0000  146.7648 26

 19 omega   50.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811   77.0000  150.0000 27

 20 omega    7.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811  -77.0000   30.0000 108

 21 omega   84.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811 -125.0000    0.0000 33

 22 omega   23.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       82.2811 -125.0000    0.0000 55

 23 omega  -67.00  -38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_13      0.0692151000
_diffrn_orient_matrix_UB_21      0.1162644000
_diffrn_orient_matrix_UB_22      0.0188114000
_diffrn_orient_matrix_UB_23      -0.0779459000
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_diffrn_orient_matrix_UB_32      0.3642186000
_diffrn_orient_matrix_UB_33      0.0235699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.867
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_diffrn_reflns_limit_h_max       8
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_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.107
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
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_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.07
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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;
 w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+1.6038P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c6gc01556e2.cif
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_cod_depositor_comments          'Adding full bibliography for 7226098.cif.'
_cod_database_code               7226098
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C10 N10 O10 H10'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              85904
_shelx_hkl_checksum              69985
_olex2_submission_special_instructions 'No special instructions were received'