(3-Chlorophenyl){2-ethoxy-5-[(<i>Z</i>)-hydroxy(phenyl)methylidene]cyclopenta-1,3-dien-1-yl}methanone
Tinţaş, Mihaela-Liliana; Varga, Richard A.; Grosu, Ion; Bogdan, Elena; Acta Crystallographica Section E 68 (2012) o310–o311; doi:10.1107/S1600536811055279

data_2233547
_publ_section_title
;
 (3-Chlorophenyl){2-ethoxy-5-[(<i>Z</i>)-hydroxy(phenyl)methylidene]cyclopenta-1,3-dien-1-yl}methanone
;
_journal_coeditor_code           LD2041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o310
_journal_page_last               o311
_journal_paper_doi               10.1107/S1600536811055279
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H17 Cl O3'
_chemical_formula_moiety         'C21 H17 Cl O3'
_chemical_formula_sum            'C21 H17 Cl O3'
_chemical_formula_weight         352.80
_chemical_name_systematic
;
(3-Chlorophenyl){2-ethoxy-5-[(<i>Z</i>)-hydroxy(phenyl)methylidene]cyclopenta-
1,3-dien-1-yl}methanone
;
_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                 98.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1369(16)
_cell_length_b                   27.737(6)
_cell_length_c                   7.6709(15)
_cell_measurement_reflns_used    3314
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.53
_cell_volume                     1712.2(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.9315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+1.0364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                2683
_reflns_number_total             3002
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233547
_cod_database_fobs_code          2233547