(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-carboxypropanoate
Kuś, Piotr; Rojkiewicz, Marcin; Zieba, Grzegorz; Witoszek, Monika; Jones, Peter G.; Acta Crystallographica Section E 65 (2009) o1192–; doi:10.1107/S1600536809015190

data_2221924
_publ_section_title
;
 (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 3-carboxypropanoate
;
_journal_coeditor_code           BT2936
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1192
_journal_paper_doi               10.1107/S1600536809015190
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H16 O6'
_chemical_formula_moiety         'C10 H16 O6'
_chemical_formula_sum            'C10 H16 O6'
_chemical_formula_weight         232.23
_chemical_melting_point          333
_chemical_name_common
;
1-<i>O</i>-2,3-isopropylideneglycerol hemisuccinate
;
_chemical_name_systematic
;
2,2-Dimethyl-1,3-dioxolan-4-ylmethyl 3-carboxypropanoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.658(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7650(12)
_cell_length_b                   5.7007(3)
_cell_length_c                   9.6964(7)
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7012
_cell_measurement_theta_min      4.3041
_cell_volume                     1134.73(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with an Atlas (Nova) detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10581
_diffrn_reflns_theta_full        74.49
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2304
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+1.0966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2170
_reflns_number_total             2304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2936.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221924
_cod_database_fobs_code          2221924