Orthorhombic polymorph of (2<i>E</i>)-2-(2,3-dihydro-1<i>H</i>-inden-1-ylidene)-2,3-dihydro-1<i>H</i>-inden-1-one
Li, Hairong; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) o2756–; doi:10.1107/S1600536812035994

data_2236408
_publ_section_title
;
 Orthorhombic polymorph of
 (2<i>E</i>)-2-(2,3-dihydro-1<i>H</i>-inden-1-ylidene)-2,3-dihydro-1<i>H</i>-inden-1-one
;
_journal_coeditor_code           JJ2149
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2756
_journal_paper_doi               10.1107/S1600536812035994
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H14 O'
_chemical_formula_moiety         'C18 H14 O'
_chemical_formula_sum            'C18 H14 O'
_chemical_formula_weight         246.29
_chemical_melting_point_gt       414
_chemical_melting_point_lt       416
_chemical_name_systematic
;
(2<i>E</i>)-2-(2,3-dihydro-1<i>H</i>-inden-1-ylidene)-2,3-dihydro-1<i>H</i>-
inden-1-one
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.291(2)
_cell_length_b                   17.809(5)
_cell_length_c                   26.622(9)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    2407
_cell_measurement_temperature    123.0(5)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2508.5(15)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
IDEAL (Gould <i>et al.</i>, 1988) and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      123.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11743
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.181
_refine_ls_abs_structure_details 'Flack (1983), with 1665 Bijvoet pairs'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       0.0049(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0283P)^2^+1.1913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                3145
_reflns_number_total             4236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2149.cif
_cod_data_source_block           I
_cod_database_code               2236408
_cod_database_fobs_code          2236408