2-Bromo-2-propyl 2-(5-<i>tert</i>-butyl-1,3-xylyl) ketone
Robinson, Paul D.; Sandrock, Paul; Xie, Songwen; Meyers, Cal Y.; Acta Crystallographica Section E 57 (2001) o555–o557; doi:10.1107/S1600536801008522

data_2200341
_publ_section_title
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 2-Bromo-2-propyl 2-(5-<i>tert</i>-butyl-1,3-xylyl) ketone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o555
_journal_page_last               o557
_journal_paper_doi               10.1107/S1600536801008522
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C16 H23 Br O'
_chemical_formula_sum            'C16 H23 Br O'
_chemical_formula_weight         311.25
_chemical_melting_point          366.2(3)
_chemical_name_systematic
;
2-Bromo-2-propyl 2-(5-tert-butyl-1,3-xylyl) ketone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.711(14)
_cell_angle_beta                 95.71(3)
_cell_angle_gamma                75.948(17)
_cell_formula_units_Z            2
_cell_length_a                   11.669(4)
_cell_length_b                   11.7771(16)
_cell_length_c                   6.1750(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.8
_cell_measurement_theta_min      10.0
_cell_volume                     805.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1996)
;
_computing_data_reduction
;
 PROCESS in TEXSAN  (Molecular Structure Corporation, 1997)
;
_computing_molecular_graphics    'ORTEP in TEXSAN  (Johnson, 1965)'
_computing_publication_material
;
TEXSAN, SHELXL97 and PLATON (Spek, 2000)
;
_computing_structure_refinement
;
LS in TEXSAN, and SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .094
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2997
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        11.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_T_max  .776
_exptl_absorpt_correction_T_min  .427
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .10
_refine_diff_density_max         .68
_refine_diff_density_min         -.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          .190
_refine_ls_R_factor_gt           .070
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1280P)^2^+0.6997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .261
_reflns_number_gt                1180
_reflns_number_total             2842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6028.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '366-366.5' was changed to '366.2(3)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '366-366.5' was changed to '366.2(3)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        804.9(4)
_cod_database_code               2200341