Chemical Bonding and Structure-Reactivity Correlation in Meldrum's Acid: A Combined Experimental and Theoretical Electron Density Study
Deepak Chopra; Vladimir V. Zhurov; Elizabeth A. Zhurova; A. Alan Pinkerton; Journal of Organic Chemistry 74 (2009) 2389–2395; doi:10.1021/jo8027054

data_4024410
_publ_contact_author
;
A. Alan Pinkerton
;
_publ_contact_author_email       apinker@uoft02.utoledo.edu
_publ_contact_author_fax         1-419-530-4033
_publ_contact_author_phone       1-419-530-4580
_publ_section_title
;
Chemical Bonding and Structure-Reactivity Correlation in Meldrum's
Acid: A Combined Experimental and Theoretical Electron Density Study
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2389
_journal_page_last               2395
_journal_paper_doi               10.1021/jo8027054
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C6 H8 O4'
_chemical_formula_sum            'C6 H8 O4'
_chemical_formula_weight         144.12
_chemical_melting_point          367(2)
_chemical_name_common            'Meldrum's Acid'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'Koritsanszky et al, (2003)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.9053(1)
_cell_length_b                   13.5525(2)
_cell_length_c                   16.3577(3)
_cell_measurement_reflns_used    172179
_cell_measurement_temperature    20.00(5)
_cell_measurement_theta_max      69.9
_cell_measurement_theta_min      0
_cell_volume                     1309.1(1)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       CrystalClear,(2005)
_computing_data_reduction        'Zhurov et al,(2005)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'Sheldrick (1997)'
_diffrn_ambient_temperature      20.00(5)
_diffrn_measurement_device_type  'Rigaku Rapid R-axis'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            172179
_diffrn_reflns_theta_max         69.9
_diffrn_reflns_theta_min         0.0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9382
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessings, 1987)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0473
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.013
_refine_ls_R_factor_gt           0.013
_refine_ls_R_Fsqd_factor         0.015
_refine_ls_shift/su_max          0.00000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.01 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.023
_reflns_number_gt                8596
_reflns_number_total             10626
_reflns_threshold_expression     I>3\s
_cod_data_source_file            jo8027054_si_001.cif
_cod_data_source_block           MA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024410