({-})-<i>cis</i>-1-Acetyl-3-ethynyl-2,2-dimethylcyclobutane
Malak, Muhammad H.; Lalancette, Roger A.; Thompson, Hugh W.; Acta Crystallographica Section E 63 (2007) o1412–o1414; doi:10.1107/S1600536807007386

data_2212550
_publ_section_title
;
 ({-})-<i>cis</i>-1-Acetyl-3-ethynyl-2,2-dimethylcyclobutane
;
_journal_coeditor_code           FL2102
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1412
_journal_page_last               o1414
_journal_paper_doi               10.1107/S1600536807007386
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H14 O'
_chemical_formula_moiety         'C10 H14 O'
_chemical_formula_sum            'C10 H14 O'
_chemical_formula_weight         150.21
_chemical_melting_point          316
_chemical_name_systematic
;
(-)-cis-1-Acetyl-3-ethynyl-2,2-dimethylcyclobutane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5329(2)
_cell_length_b                   11.5432(5)
_cell_length_c                   12.3324(5)
_cell_measurement_reflns_used    5748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      3.0
_cell_volume                     929.99(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5748
_diffrn_reflns_theta_full        68.04
_diffrn_reflns_theta_max         68.04
_diffrn_reflns_theta_min         5.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'oblong prism'
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                916
_reflns_number_total             1001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2102.cif
_cod_data_source_block           I
_cod_database_code               2212550
_cod_database_fobs_code          2212550