2,3-Dihydro-1<i>H</i>-cyclopenta[<i>b</i>]naphthalene-4,9-dione
Kotha, Sambasivarao; Fatma, Ambareen; Ansari, Saima; IUCrData 6 (2021) x210167–; doi:10.1107/S241431462100167X

data_1560436
_publ_section_title
;
 2,3-Dihydro-1<i>H</i>-cyclopenta[<i>b</i>]naphthalene-4,9-dione
;
_journal_coeditor_code           HB4372
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x210167
_journal_paper_doi               10.1107/S241431462100167X
_journal_volume                  6
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C13 H10 O2'
_chemical_formula_moiety         'C13 H10 O2'
_chemical_formula_sum            'C13 H10 O2'
_chemical_formula_weight         198.223
_chemical_name_systematic
;
2,3-Dihydro-1<i>H</i>-cyclopenta[<i>b</i>]naphthalene-4,9-dione
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.47810(10)
_cell_length_b                   7.47810(10)
_cell_length_c                   33.0219(10)
_cell_measurement_reflns_used    16230
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9120
_cell_measurement_theta_min      2.4570
_cell_volume                     1846.65(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1498
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            46308
_diffrn_reflns_theta_full        24.9936
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             832.447
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.3537
_refine_diff_density_min         -0.3148
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   1.0(16)
_refine_ls_goodness_of_fit_ref   1.0523
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0523
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+0.4577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                2851
_reflns_number_total             3230
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            hb4372sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P 4cw'
_cod_database_code               1560436
_cod_database_fobs_code          1560436
_shelx_res_checksum              89992