Crystal structure of (1<i>S</i>,2<i>R</i>)-6,6-dimethyl-4,8-dioxo-2-phenylspiro[2.5]octane-1-carbaldehyde
Chelli, Saloua; Troshin, Konstantin; Lakhdar, Sami; Mayr, Herbert; Mayer, Peter; Acta Crystallographica Section E 72 (2016) 266–268; doi:10.1107/S205698901600164X

data_2241533
_publ_section_title
;
 Crystal structure of
 (1<i>S</i>,2<i>R</i>)-6,6-dimethyl-4,8-dioxo-2-phenylspiro[2.5]octane-1-carbaldehyde
;
_journal_coeditor_code           SU5275
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              266
_journal_page_last               268
_journal_paper_doi               10.1107/S205698901600164X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C17 H18 O3'
_chemical_formula_moiety         'C17 H18 O3'
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_chemical_name_systematic
(1<i>S</i>,2<i>R</i>)-6,6-Dimethyl-4,8-dioxo-2-phenylspiro[2.5]octane-1-carbaldehyde
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.88310(10)
_cell_length_b                   12.9095(4)
_cell_length_c                   18.5655(5)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     1410.01(6)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Hooft, 2004)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11599
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         3.156
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       rod
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.168
_refine_ls_abs_structure_details
;
Refined as a perfect inversion twin
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0380P)^2^+0.2287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2714
_reflns_number_total             3227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5275sup1.cif
_cod_data_source_block           I
_cod_database_code               2241533
_cod_database_fobs_code          2241533
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              99343
_shelx_res_checksum              18012
_shelxl_version_number           2.014