(2<i>R</i>,3<i>R</i>)-2-[(4-Chlorophenyl)hydroxymethyl]cyclopentanone
Deng, Dongsheng; Liu, Ping; Fu, Weijun; Ji, Baoming; Acta Crystallographica Section E 65 (2009) o164–o165; doi:10.1107/S160053680804261X

data_2220628
_publ_section_title
;
 (2<i>R</i>,3<i>R</i>)-2-[(4-Chlorophenyl)hydroxymethyl]cyclopentanone
;
_journal_coeditor_code           SI2143
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o164
_journal_page_last               o165
_journal_paper_doi               10.1107/S160053680804261X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H13 Cl O2'
_chemical_formula_moiety         'C12 H13 Cl O2'
_chemical_formula_sum            'C12 H13 Cl O2'
_chemical_formula_weight         224.67
_chemical_name_systematic
;
(2<i>R</i>,3<i>R</i>)-2-[(4-Chlorophenyl)hydroxymethyl]cyclopentanone
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.74010(10)
_cell_length_b                   10.4549(2)
_cell_length_c                   18.2135(3)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.66
_cell_measurement_theta_min      4.88
_cell_volume                     1093.03(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3762
_diffrn_reflns_theta_full        76.66
_diffrn_reflns_theta_max         76.66
_diffrn_reflns_theta_min         4.88
_diffrn_standards_interval_count 146
_diffrn_standards_interval_time  5
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_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.524
_refine_ls_abs_structure_details 'Flack (1983), 572 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0962P)^2^+1.0311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                1865
_reflns_number_total             1936
_reflns_threshold_expression     I>2\s(I)
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