(<i>R</i>,<i>S</i>)-Methyl 3-methyl-5-oxo-1-phenylcyclohex-3-ene-1-carboxylate
Yao, Li-Ying; Zhang, Chen; Wang, Bi-Song; Acta Crystallographica Section E 62 (2006) o2768–o2769; doi:10.1107/S1600536806021441

data_2209580
_publ_section_title
;
 (<i>R</i>,<i>S</i>)-Methyl
 3-methyl-5-oxo-1-phenylcyclohex-3-ene-1-carboxylate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2768
_journal_page_last               o2769
_journal_paper_doi               10.1107/S1600536806021441
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H16 O3 '
_chemical_formula_moiety         'C15 H16 O3 '
_chemical_formula_sum            'C15 H16 O3'
_chemical_formula_weight         244.29
_chemical_name_systematic
(<i>R</i>,<i>S</i>)-5-Carboxymethyl-5-phenyl-3-methylcyclohex-2-enone
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.495(16)
_cell_angle_beta                 84.826(16)
_cell_angle_gamma                74.278(16)
_cell_formula_units_Z            4
_cell_length_a                   9.317(4)
_cell_length_b                   12.332(5)
_cell_length_c                   12.734(5)
_cell_measurement_reflns_used    9544
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1301.0(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12919
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       66(15)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5900
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                3491
_reflns_number_total             5900
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            kp2024.cif
_cod_data_source_block           I
_cod_original_cell_volume        1300.9(9)
_cod_original_formula_sum        'C15 H16 O3 '
_cod_database_code               2209580