Acetoxy-γ-valerolactone
Tristram, Cameron; Gainsford, Graeme J.; Hinkley, Simon; Acta Crystallographica Section E 69 (2013) o952–; doi:10.1107/S1600536813013561

data_2237802
_publ_section_title
;
 Acetoxy-\g-valerolactone
;
_journal_coeditor_code           CV5410
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o952
_journal_paper_doi               10.1107/S1600536813013561
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H10 O4'
_chemical_formula_moiety         'C7 H10 O4'
_chemical_formula_sum            'C7 H10 O4'
_chemical_formula_weight         158.15
_chemical_name_common
;
Acetoxy-\g-valerolactone
;
_chemical_name_systematic
;
2-Methyl-5-oxotetrahydrofuran-2-yl acetate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 106.020(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.86715(15)
_cell_length_b                   12.7280(3)
_cell_length_c                   10.2756(3)
_cell_measurement_reflns_used    3083
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.4520
_cell_measurement_theta_min      5.6580
_cell_volume                     737.55(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP in WinGX (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2012 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.775
_diffrn_reflns_theta_min         5.670
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.1872
_exptl_crystal_size_mid          0.1148
_exptl_crystal_size_min          0.0670
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.1941P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                1350
_reflns_number_total             1469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5410.cif
_cod_data_source_block           I
_cod_original_cell_volume        737.55(3)
_cod_database_code               2237802
_cod_database_fobs_code          2237802
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.824
_shelx_hkl_checksum              57078
_shelx_res_checksum              3177
_shelxl_version_number           .000002012